ACCESSION: MSBNK-NaToxAq-NA002952
RECORD_TITLE: Brucine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2329
CH$NAME: Brucine
CH$NAME: (-)-Brucine
CH$NAME: (4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H26N2O4
CH$EXACT_MASS: 394.1893
CH$SMILES: COc1cc2c(cc1OC)N3C4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4C(CC3=O)OCC=C7C6
CH$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
91694
CH$LINK: PUBCHEM
CID:9649
CH$LINK: INCHIKEY
RRKTZKIUPZVBMF-PLNGPGDESA-N
CH$LINK: CHEMSPIDER
9270
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.973 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 395.1965
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0002-0039000000-e763a0c8367161e2907b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 1.41
108.0809 C7H10N+ 1 108.0808 0.96
122.0601 C7H8NO+ 1 122.06 0.46
124.0757 C7H10NO+ 1 124.0757 0.09
178.0862 C10H12NO2+ 1 178.0863 -0.44
190.0861 C11H12NO2+ 1 190.0863 -0.88
213.0786 C13H11NO2+ 1 213.0784 0.88
216.1022 C13H14NO2+ 1 216.1019 1.42
227.0935 C14H13NO2+ 1 227.0941 -2.45
228.1019 C14H14NO2+ 1 228.1019 -0.03
229.0733 C13H11NO3+ 1 229.0733 -0.13
243.0894 C14H13NO3+ 1 243.089 1.67
244.0968 C14H14NO3+ 1 244.0968 -0.2
251.0945 C16H13NO2+ 1 251.0941 1.7
254.1167 C16H16NO2+ 1 254.1176 -3.34
256.0968 C15H14NO3+ 1 256.0968 -0.11
258.1124 C15H16NO3+ 1 258.1125 -0.21
260.0917 C14H14NO4+ 1 260.0917 -0.15
263.0943 C17H13NO2+ 1 263.0941 1.02
267.089 C16H13NO3+ 1 267.089 0.05
272.0918 C15H14NO4+ 1 272.0917 0.41
280.0969 C17H14NO3+ 1 280.0968 0.44
281.1057 C17H15NO3+ 1 281.1046 3.87
282.1125 C17H16NO3+ 1 282.1125 0.24
294.1126 C18H16NO3+ 1 294.1125 0.33
298.1068 C17H16NO4+ 1 298.1074 -2.07
301.1096 C20H15NO2+ 1 301.1097 -0.41
306.1127 C19H16NO3+ 1 306.1125 0.71
308.1274 C19H18NO3+ 1 308.1281 -2.45
317.1049 C20H15NO3+ 1 317.1046 0.91
321.1359 C20H19NO3+ 1 321.1359 -0.02
322.1438 C20H20NO3+ 1 322.1438 0.22
323.1381 C19H19N2O3+ 1 323.139 -2.92
324.1232 C19H18NO4+ 1 324.123 0.36
332.1283 C21H18NO3+ 1 332.1281 0.57
335.1151 C20H17NO4+ 1 335.1152 -0.43
338.1381 C20H20NO4+ 1 338.1387 -1.61
349.1546 C21H21N2O3+ 1 349.1547 -0.12
350.1388 C21H20NO4+ 1 350.1387 0.3
352.1429 C20H20N2O4+ 1 352.1418 3.19
366.1686 C22H24NO4+ 1 366.17 -3.71
367.1654 C21H23N2O4+ 1 367.1652 0.35
379.1649 C22H23N2O4+ 1 379.1652 -0.98
380.1737 C22H24N2O4+ 1 380.1731 1.56
395.1965 C23H27N2O4+ 1 395.1965 -0.05
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
70.0652 1456.7 5
108.0809 6692.2 24
122.0601 4262.5 15
124.0757 4792.4 17
178.0862 2026.7 7
190.0861 1802.3 6
213.0786 5505.1 20
216.1022 2421.2 9
227.0935 1715.2 6
228.1019 1843.6 6
229.0733 7329.1 27
243.0894 1796.8 6
244.0968 78647.3 293
251.0945 2840.9 10
254.1167 3285.3 12
256.0968 5320.4 19
258.1124 3773.9 14
260.0917 1774.1 6
263.0943 6069.8 22
267.089 8232.9 30
272.0918 1861.7 6
280.0969 7658.5 28
281.1057 2267.8 8
282.1125 34604.1 128
294.1126 5415.6 20
298.1068 2435.7 9
301.1096 1913.1 7
306.1127 2218.3 8
308.1274 2119.4 7
317.1049 1277.5 4
321.1359 4193.7 15
322.1438 11475.5 42
323.1381 2176.8 8
324.1232 90443.7 337
332.1283 6249.3 23
335.1151 1267.5 4
338.1381 2152.4 8
349.1546 6955.6 25
350.1388 31834.4 118
352.1429 4503 16
366.1686 2127.2 7
367.1654 63392.1 236
379.1649 1427.3 5
380.1737 3783.2 14
395.1965 268023.1 999
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