ACCESSION: MSBNK-NaToxAq-NA002950
RECORD_TITLE: Brucine; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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: splash10-0002-0009000000-a9c08c59dc0cb8b8c258
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0763 C7H10NO+ 1 124.0757 4.82
244.0968 C14H14NO3+ 1 244.0968 -0.08
251.095 C16H13NO2+ 1 251.0941 3.64
256.0965 C15H14NO3+ 1 256.0968 -1.42
280.0961 C17H14NO3+ 1 280.0968 -2.61
282.1128 C17H16NO3+ 1 282.1125 1.22
294.1126 C18H16NO3+ 1 294.1125 0.33
322.143 C20H20NO3+ 1 322.1438 -2.33
324.1231 C19H18NO4+ 1 324.123 0.26
326.1376 C19H20NO4+ 1 326.1387 -3.46
332.1281 C21H18NO3+ 1 332.1281 -0.17
349.1558 C21H21N2O3+ 1 349.1547 3.12
350.1389 C21H20NO4+ 1 350.1387 0.74
352.1535 C21H22NO4+ 1 352.1543 -2.36
367.1654 C21H23N2O4+ 1 367.1652 0.35
380.1717 C22H24N2O4+ 1 380.1731 -3.5
395.1965 C23H27N2O4+ 1 395.1965 -0.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
124.0763 1345 2
244.0968 17089.9 30
251.095 1265.2 2
256.0965 1700.6 2
280.0961 1948.5 3
282.1128 13367.4 23
294.1126 1035.5 1
322.143 2662.1 4
324.1231 42121.9 73
326.1376 1118.6 1
332.1281 2236.2 3
349.1558 3112.6 5
350.1389 12864.7 22
352.1535 1944.8 3
367.1654 43548.8 76
380.1717 2568.3 4
395.1965 569084.3 999
//
