ACCESSION: MSBNK-NaToxAq-NA003402
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.629 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1597
MS$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$SPLASH: splash10-00dl-9500000000-785a92d4fd8e7ff33f47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.08
  67.0542 C5H7+ 1 67.0542 -0.81
  68.0495 C4H6N+ 1 68.0495 0.7
  77.0387 C6H5+ 1 77.0386 2.1
  79.0543 C6H7+ 1 79.0542 0.71
  80.0495 C5H6N+ 1 80.0495 0.7
  81.07 C6H9+ 1 81.0699 1.36
  82.0653 C5H8N+ 1 82.0651 1.78
  91.0543 C7H7+ 1 91.0542 0.63
  93.0573 C6H7N+ 1 93.0573 0.45
  93.0699 C7H9+ 1 93.0699 0.09
  94.0652 C6H8N+ 1 94.0651 0.43
  95.0729 C6H9N+ 1 95.073 -0.14
  96.0809 C6H10N+ 1 96.0808 1.06
  103.054 C8H7+ 1 103.0542 -1.88
  106.0652 C7H8N+ 1 106.0651 0.52
  108.0809 C7H10N+ 1 108.0808 0.95
  120.0809 C8H10N+ 1 120.0808 0.62
  121.0887 C8H11N+ 1 121.0886 0.69
  122.0966 C8H12N+ 1 122.0964 1.07
  138.0914 C8H12NO+ 1 138.0913 0.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0416 5128.8 175
  67.0542 3319.3 113
  68.0495 4523.2 154
  77.0387 1631.4 55
  79.0543 2340.5 79
  80.0495 7150 244
  81.07 1600.4 54
  82.0653 3479.1 118
  91.0543 3061.1 104
  93.0573 2256.8 77
  93.0699 2948.5 100
  94.0652 26095.4 890
  95.0729 6603.5 225
  96.0809 3422.4 116
  103.054 1188.5 40
  106.0652 2043.7 69
  108.0809 3889.9 132
  120.0809 29261.2 999
  121.0887 1936.9 66
  122.0966 2367.4 80
  138.0914 3849.6 131
//