ACCESSION: MSBNK-LCSB-LU097105
RECORD_TITLE: Brucine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 971
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5850
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5847
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Brucine
CH$NAME: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H26N2O4
CH$EXACT_MASS: 394.1893
CH$SMILES: COC1=CC2=C(C=C1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34
CH$IUPAC: InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
CH$LINK: CAS
357-57-3
CH$LINK: CHEBI
3193
CH$LINK: KEGG
C09084
CH$LINK: PUBCHEM
CID:442021
CH$LINK: INCHIKEY
RRKTZKIUPZVBMF-IBTVXLQLSA-N
CH$LINK: CHEMSPIDER
390579
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.177 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7531928.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03di-1490000000-4a141c12f0c8ddd10133
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.17
55.0179 C3H3O+ 1 55.0178 0.73
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.73
65.0386 C5H5+ 1 65.0386 0.12
66.0463 C5H6+ 1 66.0464 -1.73
67.0416 C4H5N+ 1 67.0417 -0.63
67.0542 C5H7+ 1 67.0542 -0.56
68.0495 C4H6N+ 1 68.0495 -0.05
69.0333 C4H5O+ 1 69.0335 -2.28
70.0651 C4H8N+ 1 70.0651 -0.57
77.0386 C6H5+ 1 77.0386 -0.19
78.0341 C5H4N+ 1 78.0338 2.9
79.0542 C6H7+ 1 79.0542 -0.78
80.0495 C5H6N+ 1 80.0495 -0.17
81.0335 C5H5O+ 1 81.0335 -0.5
81.0572 C5H7N+ 1 81.0573 -0.66
81.0699 C6H9+ 1 81.0699 0.05
82.0651 C5H8N+ 1 82.0651 0.05
83.049 C5H7O+ 1 83.0491 -1.48
84.0442 C4H6NO+ 1 84.0444 -1.72
86.0601 C4H8NO+ 1 86.06 0.91
91.0542 C7H7+ 1 91.0542 0.2
92.0493 C6H6N+ 1 92.0495 -1.82
93.0573 C6H7N+ 1 93.0573 0.53
93.07 C7H9+ 1 93.0699 0.91
94.0652 C6H8N+ 1 94.0651 0.3
95.0492 C6H7O+ 1 95.0491 0.15
95.073 C6H9N+ 1 95.073 0.25
95.0856 C7H11+ 1 95.0855 0.62
96.0445 C5H6NO+ 1 96.0444 1.31
96.0808 C6H10N+ 1 96.0808 0.5
98.06 C5H8NO+ 1 98.06 0.01
103.0542 C8H7+ 1 103.0542 0.19
104.0492 C7H6N+ 1 104.0495 -2.61
105.0448 C6H5N2+ 1 105.0447 0.46
105.0699 C8H9+ 1 105.0699 0.7
106.0652 C7H8N+ 1 106.0651 0.4
107.0492 C7H7O+ 1 107.0491 0.2
107.0729 C7H9N+ 1 107.073 -0.64
107.0855 C8H11+ 1 107.0855 0.05
108.0808 C7H10N+ 1 108.0808 -0.17
109.0647 C7H9O+ 1 109.0648 -0.57
110.0599 C6H8NO+ 1 110.06 -1.4
110.0965 C7H12N+ 1 110.0964 0.88
115.0543 C9H7+ 1 115.0542 1.06
117.0573 C8H7N+ 1 117.0573 -0.17
117.0698 C9H9+ 1 117.0699 -0.39
118.065 C8H8N+ 1 118.0651 -1.11
119.0731 C8H9N+ 1 119.073 1.11
119.0855 C9H11+ 1 119.0855 -0.38
120.0445 C7H6NO+ 1 120.0444 1.08
120.0808 C8H10N+ 1 120.0808 0.38
121.0523 C7H7NO+ 1 121.0522 0.54
121.0649 C8H9O+ 1 121.0648 0.83
122.0601 C7H8NO+ 1 122.06 0.2
122.0963 C8H12N+ 1 122.0964 -1.18
123.0678 C7H9NO+ 1 123.0679 -0.14
124.0757 C7H10NO+ 1 124.0757 0.26
128.062 C10H8+ 1 128.0621 -0.42
129.0701 C10H9+ 1 129.0699 1.38
130.0651 C9H8N+ 1 130.0651 -0.58
131.0491 C9H7O+ 1 131.0491 -0.16
131.0733 C9H9N+ 1 131.073 2.94
132.0443 C8H6NO+ 1 132.0444 -0.47
132.0809 C9H10N+ 1 132.0808 1.31
133.0523 C8H7NO+ 1 133.0522 0.7
134.0602 C8H8NO+ 1 134.06 0.94
134.0961 C9H12N+ 1 134.0964 -2.19
136.0761 C8H10NO+ 1 136.0757 3.21
142.0651 C10H8N+ 1 142.0651 -0.11
143.0735 C10H9N+ 1 143.073 3.86
144.0566 C10H8O+ 1 144.057 -2.78
144.0809 C10H10N+ 1 144.0808 0.78
145.0521 C9H7NO+ 1 145.0522 -1.03
145.0647 C10H9O+ 1 145.0648 -0.32
146.0601 C9H8NO+ 1 146.06 0.56
146.0969 C10H12N+ 1 146.0964 3.53
147.0679 C9H9NO+ 1 147.0679 0.27
148.0391 C8H6NO2+ 1 148.0393 -1.1
148.0756 C9H10NO+ 1 148.0757 -0.74
154.065 C11H8N+ 1 154.0651 -0.54
155.0729 C11H9N+ 1 155.073 -0.61
156.0809 C11H10N+ 1 156.0808 0.78
158.06 C10H8NO+ 1 158.06 -0.38
158.0723 C11H10O+ 1 158.0726 -1.75
159.0679 C10H9NO+ 1 159.0679 0.41
160.0758 C10H10NO+ 1 160.0757 0.72
161.0472 C9H7NO2+ 1 161.0471 0.13
161.0836 C10H11NO+ 1 161.0835 0.55
162.0548 C9H8NO2+ 1 162.055 -1.08
162.0914 C10H12NO+ 1 162.0913 0.66
163.0629 C9H9NO2+ 1 163.0628 0.64
164.0707 C9H10NO2+ 1 164.0706 0.84
166.0865 C9H12NO2+ 1 166.0863 1.32
167.0728 C12H9N+ 1 167.073 -0.61
168.0808 C12H10N+ 1 168.0808 0.22
169.0522 C11H7NO+ 1 169.0522 0.1
170.0601 C11H8NO+ 1 170.06 0.3
171.0674 C11H9NO+ 2 171.0679 -2.54
172.0757 C11H10NO+ 1 172.0757 -0.12
173.0837 C11H11NO+ 1 173.0835 1.21
174.0551 C10H8NO2+ 1 174.055 0.57
174.0676 C11H10O2+ 1 174.0675 0.38
174.0914 C11H12NO+ 1 174.0913 0.08
175.0627 C10H9NO2+ 1 175.0628 -0.47
176.0706 C10H10NO2+ 1 176.0706 -0.19
177.0785 C10H11NO2+ 1 177.0784 0.25
178.0862 C10H12NO2+ 1 178.0863 -0.16
180.0809 C13H10N+ 1 180.0808 0.7
182.06 C12H8NO+ 2 182.06 -0.15
183.0679 C12H9NO+ 2 183.0679 0.03
184.0758 C12H10NO+ 1 184.0757 0.63
185.0836 C12H11NO+ 2 185.0835 0.47
186.055 C11H8NO2+ 1 186.055 0.45
186.0914 C12H12NO+ 2 186.0913 0.24
187.0628 C11H9NO2+ 1 187.0628 -0.1
187.0864 C11H11N2O+ 2 187.0866 -1.28
188.0708 C11H10NO2+ 1 188.0706 1.06
189.0787 C11H11NO2+ 1 189.0784 1.47
189.091 C12H13O2+ 1 189.091 -0.16
190.0862 C11H12NO2+ 1 190.0863 -0.2
191.073 C14H9N+ 2 191.073 0.04
192.0654 C10H10NO3+ 2 192.0655 -0.43
192.0809 C14H10N+ 2 192.0808 0.54
192.1014 C11H14NO2+ 1 192.1019 -2.69
193.0883 C14H11N+ 2 193.0886 -1.65
194.0605 C13H8NO+ 1 194.06 2.51
194.0967 C14H12N+ 1 194.0964 1.21
195.0679 C13H9NO+ 2 195.0679 0.18
196.0758 C13H10NO+ 2 196.0757 0.52
197.0474 C12H7NO2+ 1 197.0471 1.36
197.0836 C13H11NO+ 2 197.0835 0.54
198.055 C12H8NO2+ 1 198.055 0.38
198.0912 C13H12NO+ 2 198.0913 -0.67
199.0628 C12H9NO2+ 1 199.0628 -0.14
199.0995 C13H13NO+ 1 199.0992 1.58
200.0707 C12H10NO2+ 1 200.0706 0.27
201.0785 C12H11NO2+ 1 201.0784 0.37
202.05 C11H8NO3+ 2 202.0499 0.44
202.0863 C12H12NO2+ 1 202.0863 0.02
203.0936 C12H13NO2+ 1 203.0941 -2.21
204.0655 C11H10NO3+ 2 204.0655 -0.26
204.0803 C15H10N+ 2 204.0808 -2.42
204.1018 C12H14NO2+ 1 204.1019 -0.75
206.0597 C14H8NO+ 2 206.06 -1.48
206.096 C15H12N+ 2 206.0964 -1.97
207.0679 C14H9NO+ 2 207.0679 0.25
208.0757 C14H10NO+ 2 208.0757 0.27
208.1119 C15H14N+ 2 208.1121 -0.72
209.0833 C14H11NO+ 2 209.0835 -0.94
210.0547 C13H8NO2+ 1 210.055 -1.16
210.0914 C14H12NO+ 2 210.0913 0.18
211.0628 C13H9NO2+ 1 211.0628 0.1
211.0996 C14H13NO+ 2 211.0992 1.94
212.0708 C13H10NO2+ 1 212.0706 0.78
213.0785 C13H11NO2+ 1 213.0784 0.16
214.0499 C12H8NO3+ 2 214.0499 0.08
214.0861 C13H12NO2+ 1 214.0863 -0.6
215.0578 C12H9NO3+ 2 215.0577 0.68
215.0824 C12H11N2O2+ 2 215.0815 4.27
215.0941 C13H13NO2+ 1 215.0941 0
216.102 C13H14NO2+ 1 216.1019 0.24
217.0885 C16H11N+ 2 217.0886 -0.59
218.0809 C12H12NO3+ 2 218.0812 -1.34
218.0962 C16H12N+ 2 218.0964 -1.26
219.0676 C15H9NO+ 2 219.0679 -1.05
219.1038 C16H13N+ 2 219.1043 -1.85
220.0758 C15H10NO+ 2 220.0757 0.58
220.1118 C16H14N+ 2 220.1121 -1.4
221.0836 C15H11NO+ 2 221.0835 0.53
222.0546 C14H8NO2+ 1 222.055 -1.39
222.0913 C15H12NO+ 2 222.0913 -0.2
223.0993 C15H13NO+ 2 223.0992 0.38
224.0707 C14H10NO2+ 1 224.0706 0.24
224.1069 C15H14NO+ 2 224.107 -0.21
225.0783 C14H11NO2+ 1 225.0784 -0.75
226.0508 C13H8NO3+ 2 226.0499 4.18
226.0865 C14H12NO2+ 1 226.0863 1.04
227.058 C13H9NO3+ 2 227.0577 1.23
227.094 C14H13NO2+ 1 227.0941 -0.15
228.0658 C13H10NO3+ 2 228.0655 1.12
228.1021 C14H14NO2+ 1 228.1019 0.68
229.0734 C13H11NO3+ 2 229.0733 0.41
230.0809 C13H12NO3+ 2 230.0812 -0.96
230.0966 C17H12N+ 2 230.0964 0.65
230.1175 C14H16NO2+ 1 230.1176 -0.26
232.0752 C16H10NO+ 2 232.0757 -1.97
232.0967 C13H14NO3+ 2 232.0968 -0.5
232.1119 C17H14N+ 2 232.1121 -0.88
233.0839 C16H11NO+ 2 233.0835 1.47
234.0549 C15H8NO2+ 1 234.055 -0.36
234.0913 C16H12NO+ 2 234.0913 -0.2
235.063 C15H9NO2+ 1 235.0628 1.03
235.0992 C16H13NO+ 2 235.0992 0.35
236.0707 C15H10NO2+ 1 236.0706 0.41
236.1071 C16H14NO+ 2 236.107 0.31
237.0788 C15H11NO2+ 1 237.0784 1.59
237.1149 C16H15NO+ 2 237.1148 0.46
238.0864 C15H12NO2+ 1 238.0863 0.71
239.0939 C15H13NO2+ 1 239.0941 -0.67
240.0656 C14H10NO3+ 2 240.0655 0.22
240.1019 C15H14NO2+ 1 240.1019 0
241.0735 C14H11NO3+ 2 241.0733 0.63
241.1097 C15H15NO2+ 1 241.1097 -0.11
242.0817 C14H12NO3+ 2 242.0812 2.22
242.1179 C15H16NO2+ 1 242.1176 1.5
243.0522 C13H9NO4+ 2 243.0526 -1.55
243.0889 C14H13NO3+ 2 243.089 -0.52
244.0969 C14H14NO3+ 2 244.0968 0.32
245.1054 C14H15NO3+ 2 245.1046 3.27
246.0547 C16H8NO2+ 1 246.055 -1.17
246.0912 C17H12NO+ 2 246.0913 -0.71
246.1132 C14H16NO3+ 2 246.1125 2.78
247.0628 C16H9NO2+ 1 247.0628 0.22
247.0991 C17H13NO+ 2 247.0992 -0.12
248.0708 C16H10NO2+ 1 248.0706 0.86
248.1069 C17H14NO+ 2 248.107 -0.28
249.0784 C16H11NO2+ 1 249.0784 0.02
249.1018 C16H13N2O+ 2 249.1022 -1.66
249.1147 C17H15NO+ 2 249.1148 -0.44
250.0496 C15H8NO3+ 2 250.0499 -0.9
250.0863 C16H12NO2+ 1 250.0863 0.11
250.1228 C17H16NO+ 2 250.1226 0.44
251.0942 C16H13NO2+ 1 251.0941 0.31
252.0656 C15H10NO3+ 2 252.0655 0.37
252.1018 C16H14NO2+ 1 252.1019 -0.27
253.0723 C15H11NO3+ 2 253.0733 -4.31
253.1096 C16H15NO2+ 1 253.1097 -0.43
254.0816 C15H12NO3+ 2 254.0812 1.55
254.1176 C16H16NO2+ 1 254.1176 0.02
255.0894 C15H13NO3+ 2 255.089 1.45
255.1124 C15H15N2O2+ 1 255.1128 -1.68
256.0962 C15H14NO3+ 2 256.0968 -2.46
257.1044 C15H15NO3+ 2 257.1046 -0.83
258.0761 C14H12NO4+ 2 258.0761 0
258.0913 C18H12NO+ 2 258.0913 -0.11
258.1126 C15H16NO3+ 2 258.1125 0.56
259.098 C18H13NO+ 2 259.0992 -4.39
260.0708 C17H10NO2+ 1 260.0706 0.79
260.0919 C14H14NO4+ 2 260.0917 0.63
260.1071 C18H14NO+ 2 260.107 0.29
261.0784 C17H11NO2+ 1 261.0784 -0.07
261.1144 C18H15NO+ 2 261.1148 -1.5
262.0862 C17H12NO2+ 1 262.0863 -0.22
262.1225 C18H16NO+ 2 262.1226 -0.37
263.0942 C17H13NO2+ 1 263.0941 0.33
264.0657 C16H10NO3+ 2 264.0655 0.67
264.1018 C17H14NO2+ 1 264.1019 -0.4
265.0734 C16H11NO3+ 2 265.0733 0.05
265.0966 C16H13N2O2+ 1 265.0972 -2.27
265.1099 C17H15NO2+ 1 265.1097 0.83
266.0811 C16H12NO3+ 2 266.0812 -0.21
266.1179 C17H16NO2+ 1 266.1176 1.48
267.0891 C16H13NO3+ 2 267.089 0.44
268.097 C16H14NO3+ 2 268.0968 0.86
268.1331 C17H18NO2+ 1 268.1332 -0.54
269.1042 C16H15NO3+ 2 269.1046 -1.68
272.0911 C15H14NO4+ 2 272.0917 -2.41
272.1066 C19H14NO+ 2 272.107 -1.61
273.0781 C18H11NO2+ 1 273.0784 -1.28
273.1147 C19H15NO+ 2 273.1148 -0.53
274.0866 C18H12NO2+ 1 274.0863 1.25
274.1223 C19H16NO+ 2 274.1226 -1.34
275.0941 C18H13NO2+ 1 275.0941 0.1
276.102 C18H14NO2+ 1 276.1019 0.39
277.0951 C17H13N2O2+ 1 277.0972 -7.56
277.1097 C18H15NO2+ 1 277.1097 -0.2
278.0813 C17H12NO3+ 2 278.0812 0.35
278.1178 C18H16NO2+ 1 278.1176 0.98
279.0886 C17H13NO3+ 2 279.089 -1.44
279.1115 C17H15N2O2+ 1 279.1128 -4.85
279.1262 C18H17NO2+ 1 279.1254 2.9
280.097 C17H14NO3+ 2 280.0968 0.6
280.1341 C18H18NO2+ 1 280.1332 3.18
281.1047 C17H15NO3+ 2 281.1046 0.23
282.1127 C17H16NO3+ 2 282.1125 0.95
286.0867 C19H12NO2+ 1 286.0863 1.71
288.1015 C19H14NO2+ 1 288.1019 -1.35
289.1108 C19H15NO2+ 1 289.1097 3.58
290.0812 C18H12NO3+ 2 290.0812 0.09
290.118 C19H16NO2+ 1 290.1176 1.43
291.0895 C18H13NO3+ 2 291.089 1.62
291.1264 C19H17NO2+ 1 291.1254 3.38
292.0969 C18H14NO3+ 2 292.0968 0.43
292.1178 C18H16N2O2+ 1 292.1206 -9.62
292.1338 C19H18NO2+ 1 292.1332 2.18
293.1056 C18H15NO3+ 2 293.1046 3.2
294.1126 C18H16NO3+ 2 294.1125 0.56
294.1485 C19H20NO2+ 1 294.1489 -1.34
296.1284 C18H18NO3+ 2 296.1281 1.1
297.0996 C17H15NO4+ 2 297.0996 0.26
300.1016 C20H14NO2+ 1 300.1019 -0.93
301.1103 C20H15NO2+ 1 301.1097 1.87
302.0808 C19H12NO3+ 2 302.0812 -1.18
302.1172 C20H16NO2+ 1 302.1176 -1.2
304.0968 C19H14NO3+ 2 304.0968 0.06
305.1052 C19H15NO3+ 2 305.1046 1.72
305.1265 C19H17N2O2+ 1 305.1285 -6.5
306.1126 C19H16NO3+ 2 306.1125 0.38
307.1202 C19H17NO3+ 2 307.1203 -0.15
308.0917 C18H14NO4+ 2 308.0917 0.04
308.1284 C19H18NO3+ 2 308.1281 0.8
309.1232 C18H17N2O3+ 2 309.1234 -0.51
316.0975 C20H14NO3+ 2 316.0968 2.22
317.1048 C20H15NO3+ 2 317.1046 0.35
318.1124 C20H16NO3+ 2 318.1125 -0.26
318.1339 C20H18N2O2+ 1 318.1363 -7.47
319.1211 C20H17NO3+ 2 319.1203 2.57
320.0912 C19H14NO4+ 2 320.0917 -1.73
320.1294 C20H18NO3+ 2 320.1281 4.05
321.1369 C20H19NO3+ 2 321.1359 2.87
322.1445 C20H20NO3+ 2 322.1438 2.16
323.1385 C19H19N2O3+ 1 323.139 -1.56
324.1238 C19H18NO4+ 2 324.123 2.48
332.1276 C21H18NO3+ 1 332.1281 -1.56
333.1234 C20H17N2O3+ 1 333.1234 0.06
337.1188 C19H17N2O4+ 1 337.1183 1.67
337.1543 C20H21N2O3+ 1 337.1547 -0.98
350.1387 C21H20NO4+ 1 350.1387 -0.04
351.1334 C20H19N2O4+ 1 351.1339 -1.54
351.1698 C21H23N2O3+ 1 351.1703 -1.48
352.1406 C20H20N2O4+ 1 352.1418 -3.39
367.1653 C21H23N2O4+ 1 367.1652 0.27
379.1654 C22H23N2O4+ 1 379.1652 0.55
395.196 C23H27N2O4+ 1 395.1965 -1.32
PK$NUM_PEAK: 326
PK$PEAK: m/z int. rel.int.
53.0386 30431.6 41
55.0179 34240.4 47
55.0543 14014.4 19
56.0495 42970.9 59
65.0386 10768.4 14
66.0463 4063.9 5
67.0416 8073.7 11
67.0542 35343.3 48
68.0495 35983.9 49
69.0333 15866.6 21
70.0651 26143 36
77.0386 2773.1 3
78.0341 2918.6 4
79.0542 76021.9 104
80.0495 87082.3 119
81.0335 10943.1 15
81.0572 15071.5 20
81.0699 43686.2 60
82.0651 16576.1 22
83.049 5364.6 7
84.0442 3852.2 5
86.0601 2875.2 3
91.0542 77252.5 106
92.0493 5648.8 7
93.0573 135657.8 186
93.07 28540.2 39
94.0652 71183.1 98
95.0492 57837.2 79
95.073 4716.8 6
95.0856 5323.9 7
96.0445 12060.4 16
96.0808 46056.7 63
98.06 6335.9 8
103.0542 10548.3 14
104.0492 3626.8 4
105.0448 8005.4 11
105.0699 14632.9 20
106.0652 175194.7 241
107.0492 8748.8 12
107.0729 11759.3 16
107.0855 5357.5 7
108.0808 96824.1 133
109.0647 8612.5 11
110.0599 7337.2 10
110.0965 3313.1 4
115.0543 7823.9 10
117.0573 8214.4 11
117.0698 9321.5 12
118.065 15292 21
119.0731 6055.5 8
119.0855 3612.7 4
120.0445 8959.2 12
120.0808 14025 19
121.0523 4743.2 6
121.0649 14325.7 19
122.0601 85014.9 117
122.0963 6787.3 9
123.0678 2682.7 3
124.0757 47881.3 65
128.062 4905.3 6
129.0701 13549.2 18
130.0651 16942.1 23
131.0491 4479.4 6
131.0733 4209.3 5
132.0443 8952.6 12
132.0809 12393 17
133.0523 5880.1 8
134.0602 9767.6 13
134.0961 4887.3 6
136.0761 4830.4 6
142.0651 7888.7 10
143.0735 5873.1 8
144.0566 3713.3 5
144.0809 16751.9 23
145.0521 2934 4
145.0647 10948.6 15
146.0601 35127 48
146.0969 3989.6 5
147.0679 43420.2 59
148.0391 11741.1 16
148.0756 30054.6 41
154.065 23811.7 32
155.0729 13525.8 18
156.0809 34625.5 47
158.06 29811.2 41
158.0723 5317.3 7
159.0679 8064 11
160.0758 36511.4 50
161.0472 3822.8 5
161.0836 10214.8 14
162.0548 15132.7 20
162.0914 5748.7 7
163.0629 28746.6 39
164.0707 3996.4 5
166.0865 3184.6 4
167.0728 7744.1 10
168.0808 8307.6 11
169.0522 14980.1 20
170.0601 112379.2 154
171.0674 12065.9 16
172.0757 72226.3 99
173.0837 24337.4 33
174.0551 9784.8 13
174.0676 19685.6 27
174.0914 4527.8 6
175.0627 10501.4 14
176.0706 23195.4 31
177.0785 18251.3 25
178.0862 44593.4 61
180.0809 6170.8 8
182.06 32429.2 44
183.0679 45884.3 63
184.0758 141467.7 194
185.0836 351746.4 484
186.055 84036.7 115
186.0914 27705.4 38
187.0628 16853.2 23
187.0864 3062.9 4
188.0708 25441.6 35
189.0787 12254.7 16
189.091 9787.1 13
190.0862 52769.2 72
191.073 4390.3 6
192.0654 45220.8 62
192.0809 6736 9
192.1014 3982 5
193.0883 3787 5
194.0605 6544.6 9
194.0967 5148.8 7
195.0679 5191.9 7
196.0758 37532.8 51
197.0474 4891.1 6
197.0836 83296 114
198.055 257757.7 355
198.0912 20839.7 28
199.0628 25024.1 34
199.0995 7315.1 10
200.0707 103676.4 142
201.0785 82113.6 113
202.05 5096 7
202.0863 22630.5 31
203.0936 5510 7
204.0655 4259.4 5
204.0803 5990.3 8
204.1018 19219.3 26
206.0597 5591.9 7
206.096 9372.4 12
207.0679 6856.5 9
208.0757 35419.2 48
208.1119 3879.6 5
209.0833 22141.6 30
210.0547 10768.2 14
210.0914 51504.9 70
211.0628 32871.9 45
211.0996 13430.2 18
212.0708 101600.6 140
213.0785 724989 999
214.0499 227616.3 313
214.0861 44588.8 61
215.0578 5417.5 7
215.0824 4870.9 6
215.0941 14831.8 20
216.102 329397.3 453
217.0885 7872.4 10
218.0809 6297.3 8
218.0962 6238 8
219.0676 11696.1 16
219.1038 3046.5 4
220.0758 50912.2 70
220.1118 4193.5 5
221.0836 27463.8 37
222.0546 8181.2 11
222.0913 32557.7 44
223.0993 48002.1 66
224.0707 47736.5 65
224.1069 11614.6 16
225.0783 18248.6 25
226.0508 3633 5
226.0865 50197.2 69
227.058 3478 4
227.094 47780.8 65
228.0658 76674 105
228.1021 40329.6 55
229.0734 471528.3 649
230.0809 21411.2 29
230.0966 7504.6 10
230.1175 9103.8 12
232.0752 13960.6 19
232.0967 7314.7 10
232.1119 5167.8 7
233.0839 19797 27
234.0549 11804.3 16
234.0913 60966.4 84
235.063 6931.6 9
235.0992 42699.6 58
236.0707 127569 175
236.1071 78560.2 108
237.0788 16985.8 23
237.1149 8548.3 11
238.0864 57302 78
239.0939 25030.2 34
240.0656 16920.5 23
240.1019 23931 32
241.0735 12303.7 16
241.1097 8413.9 11
242.0817 17416 23
242.1179 7103.4 9
243.0522 4612.3 6
243.0889 24767.1 34
244.0969 298334.5 411
245.1054 5393.3 7
246.0547 11534 15
246.0912 21690.8 29
246.1132 4840 6
247.0628 12891.8 17
247.0991 26797.8 36
248.0708 76152.2 104
248.1069 49198 67
249.0784 37204.5 51
249.1018 3867.1 5
249.1147 21122.9 29
250.0496 7611.8 10
250.0863 54557.1 75
250.1228 26213.8 36
251.0942 150583.7 207
252.0656 99372.7 136
252.1018 32899.1 45
253.0723 3218.7 4
253.1096 10456.7 14
254.0816 19964.3 27
254.1176 89865.2 123
255.0894 4717.8 6
255.1124 7491.1 10
256.0962 25874.2 35
257.1044 4561.7 6
258.0761 8167.8 11
258.0913 17736.8 24
258.1126 15056.6 20
259.098 4942.5 6
260.0708 6223.3 8
260.0919 6678.3 9
260.1071 21080.4 29
261.0784 5653.2 7
261.1144 7456.2 10
262.0862 40415.5 55
262.1225 16458.6 22
263.0942 167171 230
264.0657 43910.4 60
264.1018 68087.7 93
265.0734 34422.7 47
265.0966 5782.9 7
265.1099 16409.4 22
266.0811 26861.7 37
266.1179 27687 38
267.0891 87338.5 120
268.097 12000.3 16
268.1331 6363.6 8
269.1042 4829.1 6
272.0911 5151.8 7
272.1066 6832.2 9
273.0781 6678.6 9
273.1147 5411.8 7
274.0866 17544.7 24
274.1223 7396.1 10
275.0941 7115 9
276.102 35132.6 48
277.0951 5636.8 7
277.1097 18448.5 25
278.0813 16789.9 23
278.1178 70473.8 97
279.0886 11375.8 15
279.1115 6023 8
279.1262 6391.9 8
280.097 63677 87
280.1341 12044.3 16
281.1047 8932.9 12
282.1127 30785.6 42
286.0867 18649.9 25
288.1015 25084.1 34
289.1108 15726.9 21
290.0812 10166.8 14
290.118 23007.1 31
291.0895 3174.2 4
291.1264 18306.9 25
292.0969 29673.6 40
292.1178 5375.5 7
292.1338 7340.6 10
293.1056 5151.3 7
294.1126 34102.2 46
294.1485 5863.7 8
296.1284 6032.8 8
297.0996 3709.5 5
300.1016 4845 6
301.1103 15632.6 21
302.0808 10374 14
302.1172 7886.6 10
304.0968 12410.8 17
305.1052 5500.5 7
305.1265 3850.7 5
306.1126 77906.7 107
307.1202 9441.6 13
308.0917 3591.5 4
308.1284 9879.1 13
309.1232 13276.3 18
316.0975 8808.1 12
317.1048 8402.2 11
318.1124 9068.2 12
318.1339 3669.6 5
319.1211 5873.9 8
320.0912 4727.1 6
320.1294 5707.7 7
321.1369 21823.5 30
322.1445 18975.2 26
323.1385 3526.2 4
324.1238 29203.5 40
332.1276 8082 11
333.1234 3083.6 4
337.1188 3370.9 4
337.1543 11128.6 15
350.1387 6915.6 9
351.1334 4802.2 6
351.1698 8186.8 11
352.1406 8256.9 11
367.1653 4783.7 6
379.1654 23563.8 32
395.196 6350.7 8
//
