ACCESSION: MSBNK-NaToxAq-NA002951
RECORD_TITLE: Brucine; LC-ESI-ITFT; MS2; CE: 45%; 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 45% (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: splash10-0002-0019000000-1a4930929be32b3673e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0809 C7H10N+ 1 108.0808 1.1
122.0598 C7H8NO+ 1 122.06 -1.66
124.0757 C7H10NO+ 1 124.0757 0.21
178.0858 C10H12NO2+ 1 178.0863 -2.32
229.0722 C13H11NO3+ 1 229.0733 -4.86
244.0968 C14H14NO3+ 1 244.0968 -0.08
251.0931 C16H13NO2+ 1 251.0941 -3.83
254.1176 C16H16NO2+ 1 254.1176 0.08
256.0966 C15H14NO3+ 1 256.0968 -0.7
258.1118 C15H16NO3+ 1 258.1125 -2.45
263.0937 C17H13NO2+ 1 263.0941 -1.53
267.0892 C16H13NO3+ 1 267.089 0.74
280.0971 C17H14NO3+ 1 280.0968 0.88
282.1126 C17H16NO3+ 1 282.1125 0.46
321.1363 C20H19NO3+ 1 321.1359 1.12
322.1439 C20H20NO3+ 1 322.1438 0.51
324.1231 C19H18NO4+ 1 324.123 0.08
326.1385 C19H20NO4+ 1 326.1387 -0.47
332.1278 C21H18NO3+ 1 332.1281 -0.9
349.154 C21H21N2O3+ 1 349.1547 -1.78
350.1386 C21H20NO4+ 1 350.1387 -0.13
352.1535 C21H22NO4+ 1 352.1543 -2.36
366.1698 C22H24NO4+ 1 366.17 -0.38
367.1654 C21H23N2O4+ 1 367.1652 0.43
380.1734 C22H24N2O4+ 1 380.1731 0.92
395.1965 C23H27N2O4+ 1 395.1965 -0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
108.0809 3551.6 8
122.0598 1310.1 3
124.0757 3242.3 7
178.0858 2384.4 5
229.0722 1216.7 2
244.0968 42703.4 102
251.0931 1225.3 2
254.1176 1311.8 3
256.0966 4747.7 11
258.1118 2547.2 6
263.0937 1980.1 4
267.0892 3988.1 9
280.0971 3448.8 8
282.1126 26957.2 64
321.1363 2118.4 5
322.1439 6986.3 16
324.1231 71734.3 171
326.1385 1415.8 3
332.1278 4999.7 11
349.154 3445.9 8
350.1386 21930.4 52
352.1535 2498 5
366.1698 1443.1 3
367.1654 60410.4 144
380.1734 4496.1 10
395.1965 416786.8 999
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