ACCESSION: MSBNK-NaToxAq-NA002655
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-00b9-1936000000-436fc358f9e42246c563
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 0.13
  95.073 C6H9N+ 1 95.073 0.19
  120.0808 C8H10N+ 1 120.0808 0.14
  121.0886 C8H11N+ 1 121.0886 0.08
  122.0964 C8H12N+ 1 122.0964 -0.36
  138.0912 C8H12NO+ 1 138.0913 -0.8
  139.0991 C8H13NO+ 1 139.0992 -0.25
  140.107 C8H14NO+ 1 140.107 0.18
  164.1072 C10H14NO+ 1 164.107 1.17
  184.0971 C9H14NO3+ 1 184.0968 1.5
  194.1174 C11H16NO2+ 1 194.1176 -1.01
  195.1253 C11H17NO2+ 1 195.1254 -0.61
  210.1125 C11H16NO3+ 1 210.1125 0.29
  212.1284 C11H18NO3+ 1 212.1281 1.44
  237.136 C13H19NO3+ 1 237.1359 0.15
  238.1438 C13H20NO3+ 1 238.1438 0.09
  280.1543 C15H22NO4+ 1 280.1543 -0.06
  298.1649 C15H24NO5+ 1 298.1649 -0.09
  326.1599 C16H24NO6+ 1 326.1598 0.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  94.0651 9039.6 99
  95.073 6574 72
  120.0808 23614.8 260
  121.0886 51916.9 573
  122.0964 7158.8 79
  138.0912 9148 101
  139.0991 1328.9 14
  140.107 1698 18
  164.1072 6988.9 77
  184.0971 2156.6 23
  194.1174 12150.5 134
  195.1253 2682.3 29
  210.1125 1966.2 21
  212.1284 1578.6 17
  237.136 25018.8 276
  238.1438 5146.7 56
  280.1543 11532.6 127
  298.1649 3948.7 43
  326.1599 90451 999
//