ACCESSION: MSBNK-NaToxAq-NA000705
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-006x-9500000000-e28b0e49bf1dcbc812ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0415 C4H5N+ 1 67.0417 -1.9
  67.0542 C5H7+ 1 67.0542 -0.92
  68.0494 C4H6N+ 1 68.0495 -1.05
  79.0541 C6H7+ 1 79.0542 -1.26
  80.0495 C5H6N+ 1 80.0495 0.6
  91.0543 C7H7+ 1 91.0542 1.05
  94.0652 C6H8N+ 1 94.0651 0.73
  95.073 C6H9N+ 1 95.073 0.77
  105.0702 C8H9+ 1 105.0699 2.65
  106.0652 C7H8N+ 1 106.0651 0.33
  108.0809 C7H10N+ 1 108.0808 0.72
  120.0808 C8H10N+ 1 120.0808 0.24
  122.0964 C8H12N+ 1 122.0964 -0.29
  138.0913 C8H12NO+ 1 138.0913 0.04
  150.0139 C2H4N3O5+ 1 150.0145 -4.47
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0415 6818.8 209
  67.0542 4819.9 148
  68.0494 5045.6 155
  79.0541 3498.6 107
  80.0495 8800.9 270
  91.0543 3655.7 112
  94.0652 32459.2 999
  95.073 6957.4 214
  105.0702 1213.2 37
  106.0652 2117.4 65
  108.0809 2949 90
  120.0808 32219.3 991
  122.0964 3030.7 93
  138.0913 3158.2 97
  150.0139 960.3 29
//