MassBank Record: MSBNK-NaToxAq-NA000412
ACCESSION: MSBNK-NaToxAq-NA000412
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 15%; 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 101
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 1.005 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1598
MS$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$SPLASH: splash10-004i-0009000000-4e79e31296970f6e8bc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0809 C8H10N+ 1 120.0808 0.92
121.0887 C8H11N+ 1 121.0886 0.76
122.0964 C8H12N+ 1 122.0964 0.14
164.1072 C10H14NO+ 1 164.107 1.28
194.1176 C11H16NO2+ 1 194.1176 0.07
210.1127 C11H16NO3+ 1 210.1125 1.02
228.1233 C11H18NO4+ 1 228.123 1.24
237.136 C13H19NO3+ 1 237.1359 0.4
238.144 C13H20NO3+ 1 238.1438 0.92
280.1545 C15H22NO4+ 1 280.1543 0.48
298.165 C15H24NO5+ 1 298.1649 0.45
326.16 C16H24NO6+ 1 326.1598 0.65
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
120.0809 6647.9 3
121.0887 4836.9 2
122.0964 2966.3 1
164.1072 6030.5 3
194.1176 6268.7 3
210.1127 7586.8 4
228.1233 2366 1
237.136 19864.5 11
238.144 9901.4 5
280.1545 51458.4 30
298.165 3431.2 2
326.16 1700102.4 999
//