ACCESSION: MSBNK-NaToxAq-NA000613
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 80%; 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 141

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 0.955 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1595
MS$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$SPLASH: splash10-00di-5900000000-faa51379c6d2118c6b7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0332 C3H5O+ 1 57.0335 -4.69
  67.0415 C4H5N+ 1 67.0417 -1.74
  67.0542 C5H7+ 1 67.0542 0.04
  68.0493 C4H6N+ 1 68.0495 -2.02
  79.054 C6H7+ 1 79.0542 -3.03
  80.0494 C5H6N+ 1 80.0495 -0.4
  82.0652 C5H8N+ 1 82.0651 0.76
  91.054 C7H7+ 1 91.0542 -2.84
  93.0571 C6H7N+ 1 93.0573 -1.84
  93.0698 C7H9+ 1 93.0699 -1.13
  94.0651 C6H8N+ 1 94.0651 -0.63
  95.0729 C6H9N+ 1 95.073 -0.09
  96.0807 C6H10N+ 1 96.0808 -0.27
  103.0543 C8H7+ 1 103.0542 0.4
  106.0649 C7H8N+ 1 106.0651 -1.7
  108.0808 C7H10N+ 1 108.0808 0.43
  118.0655 C8H8N+ 1 118.0651 3.06
  120.0807 C8H10N+ 1 120.0808 -0.4
  121.0885 C8H11N+ 1 121.0886 -0.95
  122.0963 C8H12N+ 1 122.0964 -0.92
  138.0912 C8H12NO+ 1 138.0913 -0.76
  139.0989 C8H13NO+ 1 139.0992 -2.2
  140.1071 C8H14NO+ 1 140.107 0.52
  156.1018 C8H14NO2+ 1 156.1019 -0.44
  184.0961 C9H14NO3+ 1 184.0968 -4.08
  194.1175 C11H16NO2+ 1 194.1176 -0.51
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0332 1049.1 23
  67.0415 6334 140
  67.0542 1429.1 31
  68.0493 2467 54
  79.054 1230 27
  80.0494 4793.4 106
  82.0652 2565 56
  91.054 1188.2 26
  93.0571 1494.9 33
  93.0698 3429.9 76
  94.0651 22366.4 496
  95.0729 12748.3 282
  96.0807 2926.8 64
  103.0543 1131.8 25
  106.0649 2417.7 53
  108.0808 3255.6 72
  118.0655 1358.7 30
  120.0807 45040 999
  121.0885 19134.9 424
  122.0963 6398.1 141
  138.0912 8826.1 195
  139.0989 3592.5 79
  140.1071 1407.5 31
  156.1018 2973 65
  184.0961 2397.3 53
  194.1175 4490.4 99
//