ACCESSION: MSBNK-LCSB-LU016806
RECORD_TITLE: Vincamine; LC-ESI-QFT; MS2; CE: 90; 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 168
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6670
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6668
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Vincamine
CH$NAME: methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.1943
CH$SMILES: CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC
CH$IUPAC: InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1
CH$LINK: CAS
1617-90-9
CH$LINK: CHEBI
9985
CH$LINK: KEGG
D08677
CH$LINK: PUBCHEM
CID:15376
CH$LINK: INCHIKEY
RXPRRQLKFXBCSJ-GIVPXCGWSA-N
CH$LINK: CHEMSPIDER
14635
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 12.617 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10859172.5
MS$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$SPLASH: splash10-00kf-3980000000-a391f66e207070fce6b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.12
53.0386 C4H5+ 1 53.0386 0.01
55.0179 C3H3O+ 1 55.0178 0.66
55.0543 C4H7+ 1 55.0542 0.71
56.0495 C3H6N+ 1 56.0495 -0.36
57.0699 C4H9+ 1 57.0699 -0.16
58.0651 C3H8N+ 1 58.0651 -0.58
59.0491 C3H7O+ 1 59.0491 0.09
65.0385 C5H5+ 1 65.0386 -1
67.0542 C5H7+ 1 67.0542 -0.73
68.0494 C4H6N+ 1 68.0495 -1.01
69.0334 C4H5O+ 1 69.0335 -1.9
69.0573 C4H7N+ 1 69.0573 0.67
69.0699 C5H9+ 1 69.0699 0.08
70.065 C4H8N+ 1 70.0651 -1.17
77.0385 C6H5+ 1 77.0386 -1.13
79.0542 C6H7+ 1 79.0542 -0.64
80.0494 C5H6N+ 1 80.0495 -1.17
81.0335 C5H5O+ 1 81.0335 0.58
81.0571 C5H7N+ 1 81.0573 -2.22
81.0698 C6H9+ 1 81.0699 -0.65
82.0651 C5H8N+ 1 82.0651 -0.91
83.0491 C5H7O+ 1 83.0491 -0.31
83.0728 C5H9N+ 1 83.073 -1.76
84.0808 C5H10N+ 1 84.0808 -0.13
85.0646 C5H9O+ 1 85.0648 -2.24
91.0542 C7H7+ 1 91.0542 -0.16
92.0495 C6H6N+ 1 92.0495 -0.18
93.0574 C6H7N+ 1 93.0573 0.76
93.0699 C7H9+ 1 93.0699 -0.01
94.0651 C6H8N+ 1 94.0651 -0.2
95.0491 C6H7O+ 1 95.0491 -0.19
95.0729 C6H9N+ 1 95.073 -0.49
95.0855 C7H11+ 1 95.0855 -0.12
96.0443 C5H6NO+ 1 96.0444 -1.24
96.0807 C6H10N+ 1 96.0808 -0.62
97.0887 C6H11N+ 1 97.0886 0.6
98.0964 C6H12N+ 1 98.0964 0
103.0542 C8H7+ 1 103.0542 -0.15
104.0494 C7H6N+ 1 104.0495 -1.04
105.0448 C6H5N2+ 1 105.0447 0.78
105.0699 C8H9+ 1 105.0699 -0.21
106.0651 C7H8N+ 1 106.0651 -0.58
107.049 C7H7O+ 1 107.0491 -1.47
107.0729 C7H9N+ 1 107.073 -0.74
107.0855 C8H11+ 1 107.0855 -0.27
108.0444 C6H6NO+ 1 108.0444 0.09
108.0808 C7H10N+ 1 108.0808 -0.13
109.0648 C7H9O+ 1 109.0648 -0.18
109.0887 C7H11N+ 1 109.0886 1.16
109.1011 C8H13+ 1 109.1012 -0.4
110.06 C6H8NO+ 1 110.06 -0.39
110.0964 C7H12N+ 1 110.0964 0.01
111.1042 C7H13N+ 1 111.1043 -0.02
112.1119 C7H14N+ 1 112.1121 -1.27
115.0542 C9H7+ 1 115.0542 -0.24
116.0495 C8H6N+ 1 116.0495 0.28
117.0572 C8H7N+ 1 117.0573 -0.73
117.0698 C9H9+ 1 117.0699 -0.36
118.0651 C8H8N+ 1 118.0651 -0.49
119.0491 C8H7O+ 1 119.0491 -0.53
119.0603 C7H7N2+ 1 119.0604 -1.01
119.0729 C8H9N+ 1 119.073 -0.13
119.0854 C9H11+ 1 119.0855 -1.12
120.0809 C8H10N+ 1 120.0808 0.79
121.0648 C8H9O+ 1 121.0648 -0.21
122.0601 C7H8NO+ 1 122.06 0.48
122.0963 C8H12N+ 1 122.0964 -0.97
123.0679 C7H9NO+ 1 123.0679 0.5
123.0806 C8H11O+ 1 123.0804 1.16
123.1043 C8H13N+ 1 123.1043 0.12
124.0756 C7H10NO+ 1 124.0757 -0.52
124.1121 C8H14N+ 1 124.1121 0.34
127.0541 C10H7+ 1 127.0542 -0.7
128.0494 C9H6N+ 1 128.0495 -0.83
128.0619 C10H8+ 1 128.0621 -1.32
129.0573 C9H7N+ 1 129.0573 0.27
129.0698 C10H9+ 1 129.0699 -0.46
130.0651 C9H8N+ 1 130.0651 -0.06
131.0729 C9H9N+ 1 131.073 -0.38
131.085 C10H11+ 1 131.0855 -3.77
132.057 C9H8O+ 1 132.057 0.62
132.0807 C9H10N+ 1 132.0808 -0.23
133.0648 C9H9O+ 1 133.0648 -0.04
133.0881 C9H11N+ 1 133.0886 -3.87
134.0964 C9H12N+ 1 134.0964 -0.52
135.0804 C9H11O+ 1 135.0804 -0.67
136.0756 C8H10NO+ 1 136.0757 -0.85
136.1122 C9H14N+ 1 136.1121 1
140.0496 C10H6N+ 1 140.0495 0.71
141.0697 C11H9+ 1 141.0699 -1.56
142.0652 C10H8N+ 1 142.0651 0.74
143.073 C10H9N+ 1 143.073 0.01
144.0808 C10H10N+ 1 144.0808 -0.08
145.0647 C10H9O+ 1 145.0648 -0.54
145.0886 C10H11N+ 1 145.0886 0.05
146.06 C9H8NO+ 1 146.06 -0.6
146.0963 C10H12N+ 1 146.0964 -0.77
148.0756 C9H10NO+ 1 148.0757 -0.55
152.1069 C9H14NO+ 1 152.107 -0.55
153.0699 C12H9+ 1 153.0699 -0.02
154.065 C11H8N+ 1 154.0651 -0.57
155.0604 C10H7N2+ 1 155.0604 0.06
155.0725 C11H9N+ 2 155.073 -2.71
155.0852 C12H11+ 1 155.0855 -2.34
156.0808 C11H10N+ 1 156.0808 0.45
157.0763 C10H9N2+ 1 157.076 1.65
157.0886 C11H11N+ 1 157.0886 -0.21
158.0599 C10H8NO+ 1 158.06 -0.61
158.0963 C11H12N+ 1 158.0964 -0.77
160.0758 C10H10NO+ 1 160.0757 0.39
160.112 C11H14N+ 1 160.1121 -0.33
162.0912 C10H12NO+ 1 162.0913 -0.89
165.0699 C13H9+ 1 165.0699 -0.06
166.0651 C12H8N+ 1 166.0651 0.07
166.0776 C13H10+ 1 166.0777 -0.86
167.0729 C12H9N+ 1 167.073 -0.37
167.0856 C13H11+ 1 167.0855 0.26
168.0807 C12H10N+ 1 168.0808 -0.16
169.076 C11H9N2+ 1 169.076 0.06
169.0885 C12H11N+ 1 169.0886 -0.32
170.0598 C11H8NO+ 1 170.06 -1.33
170.0842 C11H10N2+ 1 170.0838 2.05
170.0964 C12H12N+ 1 170.0964 -0.12
171.0914 C11H11N2+ 2 171.0917 -1.78
178.0651 C13H8N+ 1 178.0651 0.11
178.0777 C14H10+ 1 178.0777 0.09
179.0726 C13H9N+ 2 179.073 -1.84
179.0855 C14H11+ 1 179.0855 -0.15
180.0807 C13H10N+ 2 180.0808 -0.28
181.0759 C12H9N2+ 2 181.076 -0.42
181.0884 C13H11N+ 2 181.0886 -0.85
181.1014 C14H13+ 1 181.1012 1.07
182.0839 C12H10N2+ 1 182.0838 0.36
182.0964 C13H12N+ 2 182.0964 -0.08
183.0917 C12H11N2+ 1 183.0917 0.37
183.1041 C13H13N+ 2 183.1043 -0.81
184.0757 C12H10NO+ 1 184.0757 -0.07
184.1119 C13H14N+ 2 184.1121 -0.87
185.1073 C12H13N2+ 2 185.1073 -0.33
188.0705 C11H10NO2+ 1 188.0706 -0.76
189.07 C15H9+ 1 189.0699 0.44
190.0651 C14H8N+ 2 190.0651 -0.17
190.0774 C15H10+ 1 190.0777 -1.71
191.0729 C14H9N+ 2 191.073 -0.47
191.0851 C15H11+ 1 191.0855 -2.4
192.0807 C14H10N+ 2 192.0808 -0.28
192.093 C15H12+ 1 192.0934 -1.96
193.0886 C14H11N+ 2 193.0886 0.22
194.0964 C14H12N+ 2 194.0964 -0.07
195.0918 C13H11N2+ 2 195.0917 0.75
195.1041 C14H13N+ 2 195.1043 -0.6
196.0756 C13H10NO+ 1 196.0757 -0.37
196.0998 C13H12N2+ 1 196.0995 1.54
196.1121 C14H14N+ 2 196.1121 0.36
197.0832 C13H11NO+ 1 197.0835 -1.66
197.1078 C13H13N2+ 1 197.1073 2.57
202.0771 C16H10+ 1 202.0777 -3.08
203.0729 C15H9N+ 2 203.073 -0.32
203.0854 C16H11+ 1 203.0855 -0.4
204.0808 C15H10N+ 2 204.0808 0.09
205.0886 C15H11N+ 2 205.0886 -0.04
206.0963 C15H12N+ 2 206.0964 -0.53
207.1041 C15H13N+ 2 207.1043 -0.49
208.0756 C14H10NO+ 1 208.0757 -0.5
208.1119 C15H14N+ 2 208.1121 -0.76
209.0833 C14H11NO+ 1 209.0835 -1.2
209.1073 C14H13N2+ 2 209.1073 -0.35
209.1198 C15H15N+ 2 209.1199 -0.43
210.0914 C14H12NO+ 1 210.0913 0.14
210.1276 C15H16N+ 2 210.1277 -0.48
211.099 C14H13NO+ 1 211.0992 -0.91
211.1227 C14H15N2+ 2 211.123 -1.37
215.0853 C17H11+ 1 215.0855 -1.07
216.0809 C16H10N+ 2 216.0808 0.74
217.0885 C16H11N+ 2 217.0886 -0.36
218.0964 C16H12N+ 2 218.0964 -0.26
219.0918 C15H11N2+ 2 219.0917 0.47
219.1039 C16H13N+ 2 219.1043 -1.56
220.1118 C16H14N+ 2 220.1121 -1.25
221.0839 C15H11NO+ 1 221.0835 1.72
221.1073 C15H13N2+ 2 221.1073 -0.1
221.1197 C16H15N+ 2 221.1199 -0.81
222.0915 C15H12NO+ 1 222.0913 0.77
222.1152 C15H14N2+ 2 222.1151 0.27
222.1276 C16H16N+ 2 222.1277 -0.78
223.0992 C15H13NO+ 1 223.0992 0.25
223.1227 C15H15N2+ 2 223.123 -1.28
224.0708 C14H10NO2+ 1 224.0706 0.85
224.1068 C15H14NO+ 1 224.107 -0.82
224.1309 C15H16N2+ 2 224.1308 0.38
224.1433 C16H18N+ 2 224.1434 -0.31
225.0782 C14H11NO2+ 1 225.0784 -0.89
230.0964 C17H12N+ 2 230.0964 -0.04
231.1041 C17H13N+ 2 231.1043 -0.55
232.0759 C16H10NO+ 1 232.0757 0.96
232.0996 C16H12N2+ 2 232.0995 0.35
232.1118 C17H14N+ 2 232.1121 -1.18
233.0838 C16H11NO+ 1 233.0835 1.11
233.107 C16H13N2+ 2 233.1073 -1.2
233.12 C17H15N+ 2 233.1199 0.22
234.091 C16H12NO+ 1 234.0913 -1.61
234.1152 C16H14N2+ 2 234.1151 0.32
234.1275 C17H16N+ 2 234.1277 -0.93
235.123 C16H15N2+ 2 235.123 0.15
235.1358 C17H17N+ 2 235.1356 0.98
236.0701 C15H10NO2+ 1 236.0706 -2.1
236.1071 C16H14NO+ 1 236.107 0.26
236.1434 C17H18N+ 2 236.1434 0.1
237.0782 C15H11NO2+ 1 237.0784 -0.84
237.1026 C15H13N2O+ 1 237.1022 1.39
237.1388 C16H17N2+ 2 237.1386 0.58
238.0862 C15H12NO2+ 1 238.0863 -0.24
239.0942 C15H13NO2+ 1 239.0941 0.62
244.1121 C18H14N+ 2 244.1121 0.19
246.0918 C17H12NO+ 1 246.0913 2
246.1276 C18H16N+ 2 246.1277 -0.39
247.1228 C17H15N2+ 2 247.123 -0.79
248.071 C16H10NO2+ 1 248.0706 1.63
248.1081 C17H14NO+ 1 248.107 4.37
248.1309 C17H16N2+ 2 248.1308 0.28
248.1436 C18H18N+ 2 248.1434 0.95
249.0785 C16H11NO2+ 1 249.0784 0.42
249.1387 C17H17N2+ 2 249.1386 0.49
250.0862 C16H12NO2+ 1 250.0863 -0.42
251.0939 C16H13NO2+ 1 251.0941 -0.82
252.1018 C16H14NO2+ 1 252.1019 -0.43
253.1093 C16H15NO2+ 1 253.1097 -1.8
261.1385 C18H17N2+ 2 261.1386 -0.67
262.086 C17H12NO2+ 1 262.0863 -1.11
263.0938 C17H13NO2+ 1 263.0941 -1.15
264.1018 C17H14NO2+ 1 264.1019 -0.38
265.1095 C17H15NO2+ 1 265.1097 -0.76
266.1175 C17H16NO2+ 1 266.1176 -0.34
267.1253 C17H17NO2+ 1 267.1254 -0.15
275.0936 C18H13NO2+ 1 275.0941 -1.57
275.1176 C18H15N2O+ 1 275.1179 -1.03
276.1017 C18H14NO2+ 1 276.1019 -0.72
277.1099 C18H15NO2+ 1 277.1097 0.46
277.1699 C19H21N2+ 2 277.1699 -0.03
278.1174 C18H16NO2+ 1 278.1176 -0.57
279.1107 C17H15N2O2+ 1 279.1128 -7.48
279.1266 C18H17NO2+ 1 279.1254 4.21
280.1331 C18H18NO2+ 1 280.1332 -0.2
290.1175 C19H16NO2+ 1 290.1176 -0.26
292.1349 C19H18NO2+ 1 292.1332 5.94
294.1484 C19H20NO2+ 1 294.1489 -1.64
307.1446 C19H19N2O2+ 1 307.1441 1.56
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
53.0022 3634.8 6
53.0386 35683.1 64
55.0179 13851.5 25
55.0543 89440.5 161
56.0495 40239.9 72
57.0699 2995.2 5
58.0651 12301.7 22
59.0491 3907.6 7
65.0385 29857.7 54
67.0542 209602.1 379
68.0494 51892.7 93
69.0334 4219.4 7
69.0573 6698.9 12
69.0699 11429.3 20
70.065 120831.3 218
77.0385 5608 10
79.0542 127748.5 231
80.0494 52111.8 94
81.0335 14310.8 25
81.0571 6846.4 12
81.0698 50149.2 90
82.0651 37204.9 67
83.0491 79844.1 144
83.0728 6723.3 12
84.0808 19464.2 35
85.0646 2668.5 4
91.0542 216815.7 392
92.0495 11353 20
93.0574 17631.9 31
93.0699 77880.6 141
94.0651 50019.9 90
95.0491 66269.9 119
95.0729 28688 51
95.0855 135663.8 245
96.0443 5383.1 9
96.0807 57593.9 104
97.0887 5625.2 10
98.0964 22628.8 40
103.0542 56088 101
104.0494 7201.4 13
105.0448 22947.8 41
105.0699 83722.5 151
106.0651 32267.7 58
107.049 5995.8 10
107.0729 7948 14
107.0855 31926.1 57
108.0444 3798.6 6
108.0808 39429.8 71
109.0648 13805.1 24
109.0887 15409.7 27
109.1011 2446.8 4
110.06 5922.6 10
110.0964 92756 167
111.1042 5050.8 9
112.1119 13607.3 24
115.0542 138354.5 250
116.0495 7889.1 14
117.0572 48052.6 87
117.0698 180128 326
118.0651 35275.6 63
119.0491 3886.8 7
119.0603 5474.5 9
119.0729 18339.9 33
119.0854 3019.5 5
120.0809 21793.8 39
121.0648 10231.2 18
122.0601 18887.9 34
122.0963 19052.6 34
123.0679 7945.6 14
123.0806 21110.2 38
123.1043 5003.8 9
124.0756 25074.6 45
124.1121 75287.8 136
127.0541 10871.7 19
128.0494 30676.7 55
128.0619 37155.6 67
129.0573 5375.4 9
129.0698 52017.5 94
130.0651 115645.6 209
131.0729 32043.5 58
131.085 2931 5
132.057 3059.7 5
132.0807 25987.8 47
133.0648 6198.7 11
133.0881 2559.9 4
134.0964 49574.5 89
135.0804 7871.7 14
136.0756 18414.5 33
136.1122 2955.3 5
140.0496 2837.4 5
141.0697 11474.7 20
142.0652 21193.9 38
143.073 217073.6 393
144.0808 551702.6 999
145.0647 39807.3 72
145.0886 3560.7 6
146.06 19728.8 35
146.0963 8467.9 15
148.0756 3402.7 6
152.1069 36432.9 65
153.0699 14636.2 26
154.065 40764.2 73
155.0604 50657.7 91
155.0725 24869.8 45
155.0852 3315.5 6
156.0808 48941 88
157.0763 3027.7 5
157.0886 27624.7 50
158.0599 4450.9 8
158.0963 21747 39
160.0758 9179.7 16
160.112 2482.6 4
162.0912 4774 8
165.0699 44549.5 80
166.0651 13199.7 23
166.0776 14851.9 26
167.0729 95171.8 172
167.0856 6326.7 11
168.0807 71827.8 130
169.076 8306 15
169.0885 14758.7 26
170.0598 20136.6 36
170.0842 3282.9 5
170.0964 21969.2 39
171.0914 8135.5 14
178.0651 12654.2 22
178.0777 46325.1 83
179.0726 9093.3 16
179.0855 30764.9 55
180.0807 164285.4 297
181.0759 9115.7 16
181.0884 51637 93
181.1014 6227.1 11
182.0839 4031.4 7
182.0964 32367.2 58
183.0917 6701.5 12
183.1041 4153.6 7
184.0757 7069 12
184.1119 5428.8 9
185.1073 3308.5 5
188.0705 4935.3 8
189.07 5092.7 9
190.0651 20490.6 37
190.0774 9106.5 16
191.0729 92279.2 167
191.0851 16339.4 29
192.0807 87961.6 159
192.093 15988.9 28
193.0886 161666.2 292
194.0964 120636.4 218
195.0918 12092.1 21
195.1041 26815.8 48
196.0756 11859.7 21
196.0998 3197.9 5
196.1121 15910.8 28
197.0832 3170.1 5
197.1078 4439.4 8
202.0771 7045.9 12
203.0729 14974.5 27
203.0854 7729.6 13
204.0808 289040.8 523
205.0886 167831.8 303
206.0963 217454.9 393
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//
