ACCESSION: MSBNK-NaToxAq-NA000462
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 20%; 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 111

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 0.865 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1599
MS$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$SPLASH: splash10-004i-0019000000-1a54805d7e541e5989e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0809 C8H10N+ 1 120.0808 0.67
  121.0887 C8H11N+ 1 121.0886 0.96
  122.0964 C8H12N+ 1 122.0964 0.11
  138.0913 C8H12NO+ 1 138.0913 0.04
  148.1121 C10H14N+ 1 148.1121 -0.12
  164.1071 C10H14NO+ 1 164.107 0.71
  180.1018 C10H14NO2+ 1 180.1019 -0.76
  182.1181 C10H16NO2+ 1 182.1176 3.09
  192.102 C11H14NO2+ 1 192.1019 0.44
  194.1177 C11H16NO2+ 1 194.1176 0.65
  210.1126 C11H16NO3+ 1 210.1125 0.61
  228.1231 C11H18NO4+ 1 228.123 0.28
  237.1362 C13H19NO3+ 1 237.1359 0.92
  238.1439 C13H20NO3+ 1 238.1438 0.59
  252.1234 C13H18NO4+ 1 252.123 1.38
  280.1546 C15H22NO4+ 1 280.1543 0.9
  298.1651 C15H24NO5+ 1 298.1649 0.68
  308.1496 C16H22NO5+ 1 308.1492 1.08
  326.16 C16H24NO6+ 1 326.1598 0.62
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.0809 37761.2 16
  121.0887 20509 9
  122.0964 13126.8 5
  138.0913 6165.5 2
  148.1121 4042.4 1
  164.1071 29220.8 13
  180.1018 2744.7 1
  182.1181 4815.5 2
  192.102 4641 2
  194.1177 28099.1 12
  210.1126 25301 11
  228.1231 9690.7 4
  237.1362 69216.9 31
  238.1439 37051.5 16
  252.1234 2422.7 1
  280.1546 191240.3 85
  298.1651 14857.7 6
  308.1496 5627.3 2
  326.16 2224023 999
//