ACCESSION: MSBNK-NaToxAq-NA000561
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 131
CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0^{13,16}]hexadec-10-ene-3,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H23NO6
CH$EXACT_MASS: 325.1525
CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
CH$LINK: CAS
315-22-0
CH$LINK: CHEBI
6980
CH$LINK: KEGG
C10350
CH$LINK: PUBCHEM
CID:9415
CH$LINK: INCHIKEY
QVCMHGGNRFRMAD-XFGHUUIASA-N
CH$LINK: CHEMSPIDER
9044
CH$LINK: COMPTOX
DTXSID9020902
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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.963 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1597
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1598
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 2.11.0
PK$SPLASH: splash10-004i-0749000000-c2540ff43c70bdacb0bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 0.45
95.0729 C6H9N+ 1 95.073 -0.17
120.0808 C8H10N+ 1 120.0808 -0.14
121.0886 C8H11N+ 1 121.0886 -0.13
122.0963 C8H12N+ 1 122.0964 -0.87
138.0912 C8H12NO+ 1 138.0913 -0.93
139.0993 C8H13NO+ 1 139.0992 0.91
140.1069 C8H14NO+ 1 140.107 -0.76
164.1068 C10H14NO+ 1 164.107 -0.98
182.1182 C10H16NO2+ 1 182.1176 3.59
194.1175 C11H16NO2+ 1 194.1176 -0.49
195.125 C11H17NO2+ 1 195.1254 -1.97
208.0962 C11H14NO3+ 1 208.0968 -3.1
210.1121 C11H16NO3+ 1 210.1125 -1.68
228.1226 C11H18NO4+ 1 228.123 -1.96
237.1358 C13H19NO3+ 1 237.1359 -0.43
238.1435 C13H20NO3+ 1 238.1438 -1.06
252.1231 C13H18NO4+ 1 252.123 0.13
254.1387 C13H20NO4+ 1 254.1387 -0.03
280.1543 C15H22NO4+ 1 280.1543 -0.17
298.1643 C15H24NO5+ 1 298.1649 -1.9
326.1598 C16H24NO6+ 1 326.1598 -0.06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
94.0652 9081.5 46
95.0729 4350.3 22
120.0808 30710.5 157
121.0886 66222.5 339
122.0963 8585.4 43
138.0912 12596.6 64
139.0993 1576.4 8
140.1069 1897.4 9
164.1068 11576.2 59
182.1182 1144.9 5
194.1175 18670.8 95
195.125 3242.4 16
208.0962 1119.7 5
210.1121 4943.6 25
228.1226 1236.2 6
237.1358 55823.3 285
238.1435 7424 38
252.1231 1821.7 9
254.1387 1603 8
280.1543 23591.3 120
298.1643 6708.6 34
326.1598 195114.6 999
//