ACCESSION: MSBNK-NaToxAq-NA002953
RECORD_TITLE: Brucine; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-006w-0069000000-bf96a7a6adacaeeec0c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.64
108.0807 C7H10N+ 1 108.0808 -0.52
122.0599 C7H8NO+ 1 122.06 -0.85
124.0757 C7H10NO+ 1 124.0757 -0.22
178.0858 C10H12NO2+ 1 178.0863 -2.75
190.0859 C11H12NO2+ 1 190.0863 -1.69
213.0782 C13H11NO2+ 1 213.0784 -0.98
216.1017 C13H14NO2+ 1 216.1019 -1.05
227.094 C14H13NO2+ 1 227.0941 -0.5
228.1018 C14H14NO2+ 1 228.1019 -0.64
229.0733 C13H11NO3+ 1 229.0733 -0.26
243.0884 C14H13NO3+ 1 243.089 -2.59
244.0966 C14H14NO3+ 1 244.0968 -0.89
251.0938 C16H13NO2+ 1 251.0941 -0.98
254.1172 C16H16NO2+ 1 254.1176 -1.54
256.0965 C15H14NO3+ 1 256.0968 -1.42
258.1128 C15H16NO3+ 1 258.1125 1.21
260.0906 C14H14NO4+ 1 260.0917 -4.26
263.0938 C17H13NO2+ 1 263.0941 -1.06
267.0888 C16H13NO3+ 1 267.089 -0.86
272.0909 C15H14NO4+ 1 272.0917 -2.95
280.0965 C17H14NO3+ 1 280.0968 -1.08
281.1039 C17H15NO3+ 1 281.1046 -2.75
282.1123 C17H16NO3+ 1 282.1125 -0.51
294.1125 C18H16NO3+ 1 294.1125 0.12
298.1076 C17H16NO4+ 1 298.1074 0.8
301.1098 C20H15NO2+ 1 301.1097 0.4
306.1118 C19H16NO3+ 1 306.1125 -2.08
308.1283 C19H18NO3+ 1 308.1281 0.72
317.1051 C20H15NO3+ 1 317.1046 1.29
321.1354 C20H19NO3+ 1 321.1359 -1.83
322.1435 C20H20NO3+ 1 322.1438 -0.91
323.139 C19H19N2O3+ 1 323.139 0
324.1228 C19H18NO4+ 1 324.123 -0.68
326.1381 C19H20NO4+ 1 326.1387 -1.78
332.1275 C21H18NO3+ 1 332.1281 -1.82
335.1156 C20H17NO4+ 1 335.1152 1.03
338.1392 C20H20NO4+ 1 338.1387 1.46
349.1541 C21H21N2O3+ 1 349.1547 -1.6
350.1386 C21H20NO4+ 1 350.1387 -0.22
352.1433 C20H20N2O4+ 1 352.1418 4.49
366.1693 C22H24NO4+ 1 366.17 -1.96
367.1652 C21H23N2O4+ 1 367.1652 -0.15
379.1638 C22H23N2O4+ 1 379.1652 -3.88
380.1721 C22H24N2O4+ 1 380.1731 -2.54
395.1962 C23H27N2O4+ 1 395.1965 -0.82
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
70.065 1562.9 11
108.0807 9119 64
122.0599 6516.3 46
124.0757 7182.1 50
178.0858 3447.1 24
190.0859 2927.1 20
213.0782 12682.9 90
216.1017 6328 44
227.094 2134.4 15
228.1018 3307.1 23
229.0733 13865.1 98
243.0884 2255.2 16
244.0966 116909.7 830
251.0938 8033.4 57
254.1172 6381.1 45
256.0965 8643.4 61
258.1128 4667.8 33
260.0906 2357.4 16
263.0938 9920 70
267.0888 12038 85
272.0909 1879.3 13
280.0965 11945.6 84
281.1039 1957 13
282.1123 34978.8 248
294.1125 6620.2 47
298.1076 2924 20
301.1098 3994.2 28
306.1118 3840.1 27
308.1283 2217.8 15
317.1051 1534 10
321.1354 6811.6 48
322.1435 13380.4 94
323.139 1541.1 10
324.1228 86757.8 615
326.1381 2078.3 14
332.1275 6164.3 43
335.1156 1463.8 10
338.1392 2164.4 15
349.1541 6244.9 44
350.1386 30504.4 216
352.1433 3930.5 27
366.1693 2664.2 18
367.1652 49691.4 352
379.1638 2966 21
380.1721 4357.9 30
395.1962 140709.5 999
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