MassBank Record: MSBNK-NaToxAq-NA002652
ACCESSION: MSBNK-NaToxAq-NA002652
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 35%; 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 2249
CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]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]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 0.634 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1594
MS$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 2.14.1
PK$SPLASH: splash10-004i-0009000000-7f2a167c5fe9c6a41d33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0653 C6H8N+ 1 94.0651 2.32
120.0808 C8H10N+ 1 120.0808 0.2
121.0886 C8H11N+ 1 121.0886 0.33
138.0914 C8H12NO+ 1 138.0913 0.19
194.1174 C11H16NO2+ 1 194.1176 -0.93
210.1125 C11H16NO3+ 1 210.1125 0.15
237.1361 C13H19NO3+ 1 237.1359 0.53
238.144 C13H20NO3+ 1 238.1438 0.79
280.1543 C15H22NO4+ 1 280.1543 0.05
298.1648 C15H24NO5+ 1 298.1649 -0.19
326.16 C16H24NO6+ 1 326.1598 0.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
94.0653 1210.1 2
120.0808 4841.2 9
121.0886 8628.7 16
138.0914 3590.3 7
194.1174 2997.3 5
210.1125 1967.2 3
237.1361 20959 41
238.144 2712.7 5
280.1543 8491.8 16
298.1648 1830.5 3
326.16 509472.7 999
//