ACCESSION: MSBNK-LCSB-LU097103
RECORD_TITLE: Brucine; LC-ESI-QFT; MS2; CE: 45; 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 5876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5873
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 9985318.625
MS$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$SPLASH: splash10-0002-0039000000-91bd434b7e2580b23d5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.93
56.0495 C3H6N+ 1 56.0495 0.87
67.0544 C5H7+ 1 67.0542 2.29
68.0495 C4H6N+ 1 68.0495 0.85
69.0333 C4H5O+ 1 69.0335 -2.61
70.0651 C4H8N+ 1 70.0651 -0.13
79.0542 C6H7+ 1 79.0542 -0.69
80.0494 C5H6N+ 1 80.0495 -1.31
81.07 C6H9+ 1 81.0699 0.99
82.065 C5H8N+ 1 82.0651 -0.97
84.0443 C4H6NO+ 1 84.0444 -1.18
86.06 C4H8NO+ 1 86.06 -0.78
91.0543 C7H7+ 1 91.0542 1.29
93.0573 C6H7N+ 1 93.0573 0.03
93.0698 C7H9+ 1 93.0699 -1.14
94.0653 C6H8N+ 1 94.0651 1.68
95.0492 C6H7O+ 1 95.0491 0.87
95.0854 C7H11+ 1 95.0855 -1.79
96.0808 C6H10N+ 1 96.0808 0.19
98.06 C5H8NO+ 1 98.06 -0.15
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.47
107.0728 C7H9N+ 1 107.073 -1.78
108.0808 C7H10N+ 1 108.0808 0.32
109.065 C7H9O+ 1 109.0648 1.53
110.06 C6H8NO+ 1 110.06 0.06
120.0806 C8H10N+ 1 120.0808 -1.59
121.0646 C8H9O+ 1 121.0648 -1.5
122.0601 C7H8NO+ 1 122.06 0.57
122.0964 C8H12N+ 1 122.0964 -0.12
124.0757 C7H10NO+ 1 124.0757 0.07
136.0757 C8H10NO+ 1 136.0757 -0.04
138.0915 C8H12NO+ 1 138.0913 0.99
144.0808 C10H10N+ 1 144.0808 0.47
148.0759 C9H10NO+ 1 148.0757 1.32
162.0914 C10H12NO+ 1 162.0913 0.66
176.0703 C10H10NO2+ 1 176.0706 -1.58
177.0783 C10H11NO2+ 1 177.0784 -0.61
178.0863 C10H12NO2+ 1 178.0863 0.01
184.0757 C12H10NO+ 2 184.0757 -0.12
185.0838 C12H11NO+ 1 185.0835 1.55
190.0862 C11H12NO2+ 1 190.0863 -0.12
192.0652 C10H10NO3+ 1 192.0655 -1.86
192.1017 C11H14NO2+ 1 192.1019 -1.19
197.0839 C13H11NO+ 1 197.0835 1.86
204.066 C11H10NO3+ 2 204.0655 2.5
204.102 C12H14NO2+ 1 204.1019 0.37
211.0981 C14H13NO+ 2 211.0992 -5.07
212.0712 C13H10NO2+ 1 212.0706 2.79
213.0783 C13H11NO2+ 1 213.0784 -0.41
216.1019 C13H14NO2+ 1 216.1019 -0.11
218.0812 C12H12NO3+ 2 218.0812 0.33
220.0967 C12H14NO3+ 2 220.0968 -0.37
226.0856 C14H12NO2+ 1 226.0863 -2.74
227.0943 C14H13NO2+ 1 227.0941 0.86
228.1013 C14H14NO2+ 1 228.1019 -2.8
229.0735 C13H11NO3+ 2 229.0733 0.81
230.0813 C13H12NO3+ 2 230.0812 0.77
230.1178 C14H16NO2+ 1 230.1176 0.86
231.1133 C13H15N2O2+ 1 231.1128 2.15
240.1017 C15H14NO2+ 1 240.1019 -0.77
242.081 C14H12NO3+ 2 242.0812 -0.74
243.0892 C14H13NO3+ 2 243.089 0.8
244.0969 C14H14NO3+ 2 244.0968 0.38
245.1048 C14H15NO3+ 2 245.1046 0.65
246.1128 C14H16NO3+ 2 246.1125 1.3
249.1155 C17H15NO+ 2 249.1148 2.56
251.0942 C16H13NO2+ 1 251.0941 0.49
252.0664 C15H10NO3+ 2 252.0655 3.64
252.1022 C16H14NO2+ 1 252.1019 1.06
254.081 C15H12NO3+ 2 254.0812 -0.55
254.1178 C16H16NO2+ 1 254.1176 1.04
256.0968 C15H14NO3+ 2 256.0968 -0.08
257.1053 C15H15NO3+ 2 257.1046 2.38
258.1126 C15H16NO3+ 2 258.1125 0.32
260.0923 C14H14NO4+ 2 260.0917 2.27
262.0863 C17H12NO2+ 1 262.0863 0.13
263.0942 C17H13NO2+ 1 263.0941 0.44
264.102 C17H14NO2+ 1 264.1019 0.52
265.0737 C16H11NO3+ 2 265.0733 1.32
265.109 C17H15NO2+ 1 265.1097 -2.62
266.1181 C17H16NO2+ 1 266.1176 2.17
267.089 C16H13NO3+ 2 267.089 0.1
268.0965 C16H14NO3+ 2 268.0968 -1.19
270.1119 C16H16NO3+ 2 270.1125 -1.93
272.0915 C15H14NO4+ 2 272.0917 -0.84
274.1075 C15H16NO4+ 2 274.1074 0.54
277.1105 C18H15NO2+ 1 277.1097 2.78
278.1176 C18H16NO2+ 1 278.1176 -0.01
279.0892 C17H13NO3+ 2 279.089 0.86
279.1254 C18H17NO2+ 1 279.1254 0.06
280.097 C17H14NO3+ 2 280.0968 0.49
280.133 C18H18NO2+ 1 280.1332 -0.63
281.1046 C17H15NO3+ 2 281.1046 -0.09
282.1126 C17H16NO3+ 2 282.1125 0.3
283.0833 C16H13NO4+ 2 283.0839 -2.19
283.1204 C17H17NO3+ 2 283.1203 0.37
284.0918 C16H14NO4+ 2 284.0917 0.36
284.1287 C17H18NO3+ 2 284.1281 2.16
286.1076 C16H16NO4+ 2 286.1074 0.71
289.1099 C19H15NO2+ 1 289.1097 0.52
290.1177 C19H16NO2+ 1 290.1176 0.59
291.1259 C19H17NO2+ 1 291.1254 1.91
292.0969 C18H14NO3+ 2 292.0968 0.12
293.1041 C18H15NO3+ 2 293.1046 -1.69
294.1125 C18H16NO3+ 2 294.1125 0.04
294.1494 C19H20NO2+ 1 294.1489 1.98
295.1208 C18H17NO3+ 2 295.1203 1.66
296.0917 C17H14NO4+ 2 296.0917 -0.11
296.1273 C18H18NO3+ 2 296.1281 -2.71
296.1636 C19H22NO2+ 1 296.1645 -3.16
297.0999 C17H15NO4+ 2 297.0996 1.19
298.1074 C17H16NO4+ 2 298.1074 0.12
301.1098 C20H15NO2+ 1 301.1097 0.25
303.1254 C20H17NO2+ 1 303.1254 0.07
304.0974 C19H14NO3+ 2 304.0968 1.87
304.1337 C20H18NO2+ 1 304.1332 1.54
305.1039 C19H15NO3+ 2 305.1046 -2.38
306.1124 C19H16NO3+ 2 306.1125 -0.11
307.1208 C19H17NO3+ 2 307.1203 1.54
307.1423 C19H19N2O2+ 1 307.1441 -5.83
308.1289 C19H18NO3+ 2 308.1281 2.59
310.1073 C18H16NO4+ 2 310.1074 -0.13
310.1438 C19H20NO3+ 2 310.1438 -0.06
312.1226 C18H18NO4+ 2 312.123 -1.48
316.098 C20H14NO3+ 2 316.0968 3.77
317.1049 C20H15NO3+ 2 317.1046 0.83
318.1365 C20H18N2O2+ 1 318.1363 0.78
319.1207 C20H17NO3+ 2 319.1203 1.14
319.1422 C20H19N2O2+ 1 319.1441 -5.96
320.1292 C20H18NO3+ 2 320.1281 3.39
321.1365 C20H19NO3+ 2 321.1359 1.82
322.1441 C20H20NO3+ 2 322.1438 1.12
323.1385 C19H19N2O3+ 1 323.139 -1.56
324.1232 C19H18NO4+ 2 324.123 0.41
326.1411 C22H18N2O+ 2 326.1414 -0.68
331.1211 C21H17NO3+ 1 331.1203 2.43
332.1281 C21H18NO3+ 1 332.1281 0.09
334.1273 C20H18N2O3+ 1 334.1312 -11.57
335.1155 C20H17NO4+ 2 335.1152 0.74
336.1447 C20H20N2O3+ 1 336.1468 -6.39
337.1543 C20H21N2O3+ 1 337.1547 -0.98
338.1392 C20H20NO4+ 2 338.1387 1.54
339.1691 C20H23N2O3+ 1 339.1703 -3.56
340.1546 C20H22NO4+ 2 340.1543 0.65
349.1545 C21H21N2O3+ 1 349.1547 -0.46
350.1389 C21H20NO4+ 1 350.1387 0.48
351.1711 C21H23N2O3+ 1 351.1703 2.26
352.1413 C20H20N2O4+ 1 352.1418 -1.4
365.1504 C21H21N2O4+ 1 365.1496 2.18
366.1707 C22H24NO4+ 1 366.17 1.88
367.1655 C21H23N2O4+ 1 367.1652 0.61
379.1657 C22H23N2O4+ 1 379.1652 1.11
380.1725 C22H24N2O4+ 1 380.1731 -1.49
395.1968 C23H27N2O4+ 1 395.1965 0.68
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
55.0543 3478.4 1
56.0495 26396.8 7
67.0544 5168.3 1
68.0495 12317.1 3
69.0333 9892.8 2
70.0651 27897.9 8
79.0542 8966.5 2
80.0494 10584.4 3
81.07 11805.9 3
82.065 4338.8 1
84.0443 4314.3 1
86.06 5729.6 1
91.0543 6724.2 2
93.0573 6677.9 2
93.0698 16660.9 5
94.0653 12424.2 3
95.0492 22138.2 6
95.0854 3327.7 1
96.0808 15360.2 4
98.06 7971.5 2
105.0699 5106.3 1
106.0652 30030.4 9
107.0728 6163.8 1
108.0808 73389.7 22
109.065 5753.4 1
110.06 3590.8 1
120.0806 6505.8 1
121.0646 4026.5 1
122.0601 47708.6 14
122.0964 6022.3 1
124.0757 54911.1 16
136.0757 5645.4 1
138.0915 5514.2 1
144.0808 7696 2
148.0759 14365.7 4
162.0914 3373.7 1
176.0703 3991.7 1
177.0783 4353.4 1
178.0863 30532.5 9
184.0757 3506.2 1
185.0838 3686 1
190.0862 26314.1 7
192.0652 12142 3
192.1017 5177 1
197.0839 5986.4 1
204.066 3608.9 1
204.102 18455.2 5
211.0981 3885.8 1
212.0712 4525.6 1
213.0783 69828 21
216.1019 30891.6 9
218.0812 3485.9 1
220.0967 6632.6 2
226.0856 3397.1 1
227.0943 26347.3 7
228.1013 14581.9 4
229.0735 111531.3 33
230.0813 8901.4 2
230.1178 6908.8 2
231.1133 4871.6 1
240.1017 7862.3 2
242.081 9222.8 2
243.0892 17388.5 5
244.0969 782237.5 236
245.1048 7636 2
246.1128 18178.6 5
249.1155 4965.6 1
251.0942 59185.8 17
252.0664 3892.9 1
252.1022 4194.9 1
254.081 5101.9 1
254.1178 47809.5 14
256.0968 65499.5 19
257.1053 7471.3 2
258.1126 41200.3 12
260.0923 12456.6 3
262.0863 15965.7 4
263.0942 107566.1 32
264.102 9670 2
265.0737 8982.2 2
265.109 5638.8 1
266.1181 7882.4 2
267.089 143786.2 43
268.0965 6026.5 1
270.1119 11861.7 3
272.0915 21122.6 6
274.1075 4911.4 1
277.1105 3320.8 1
278.1176 10355.7 3
279.0892 11771.8 3
279.1254 3411.1 1
280.097 101573.1 30
280.133 13315.7 4
281.1046 24518 7
282.1126 425135.9 128
283.0833 3375.9 1
283.1204 5586.8 1
284.0918 11039.2 3
284.1287 6952.5 2
286.1076 8863.9 2
289.1099 9271.8 2
290.1177 5011 1
291.1259 26257.6 7
292.0969 4558.1 1
293.1041 7084.1 2
294.1125 87516.1 26
294.1494 5724.5 1
295.1208 5736.6 1
296.0917 7879.1 2
296.1273 11794.2 3
296.1636 3599 1
297.0999 11808.5 3
298.1074 28203.2 8
301.1098 40916.8 12
303.1254 10348.1 3
304.0974 3614.2 1
304.1337 5334.6 1
305.1039 5281.4 1
306.1124 35561.1 10
307.1208 26103.7 7
307.1423 3743.1 1
308.1289 26189.2 7
310.1073 7021.3 2
310.1438 4725 1
312.1226 11020.6 3
316.098 4831.5 1
317.1049 23844.3 7
318.1365 14662.1 4
319.1207 32332.4 9
319.1422 4544.3 1
320.1292 18505.9 5
321.1365 58055.4 17
322.1441 162351.2 49
323.1385 22047.3 6
324.1232 1322762.9 399
326.1411 20050.9 6
331.1211 3375.6 1
332.1281 103145.6 31
334.1273 4839 1
335.1155 22687.1 6
336.1447 13427.5 4
337.1543 5118.7 1
338.1392 30022.3 9
339.1691 12941.9 3
340.1546 11162.4 3
349.1545 73291.5 22
350.1389 381014.9 115
351.1711 17472.8 5
352.1413 30640 9
365.1504 3867.1 1
366.1707 25130 7
367.1655 622982.9 188
379.1657 48465.8 14
380.1725 68736 20
395.1968 3303630.5 999
//
