ACCESSION: MSBNK-NaToxAq-NA000707
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 110%; 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 161

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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 0.950 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$SPLASH: splash10-006x-9300000000-45e50b1a1a53a2f555c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0414 C4H5N+ 1 67.0417 -4.18
  67.0542 C5H7+ 1 67.0542 -0.24
  68.0496 C4H6N+ 1 68.0495 1.75
  79.0545 C6H7+ 1 79.0542 2.89
  80.0494 C5H6N+ 1 80.0495 -0.83
  91.0541 C7H7+ 1 91.0542 -1.21
  94.0651 C6H8N+ 1 94.0651 0
  95.0731 C6H9N+ 1 95.073 1.81
  106.0648 C7H8N+ 1 106.0651 -3.05
  120.0808 C8H10N+ 1 120.0808 -0.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  67.0414 1978.4 160
  67.0542 1280.6 103
  68.0496 1487.5 120
  79.0545 1044.2 84
  80.0494 3022.2 244
  91.0541 1204 97
  94.0651 12341.9 999
  95.0731 1562.6 126
  106.0648 1482.5 119
  120.0808 8094.2 655
//