ACCESSION: MSBNK-NaToxAq-NA003399
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-00di-7900000000-4d104a04c42d05212320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.08
  67.0542 C5H7+ 1 67.0542 -0.58
  68.0495 C4H6N+ 1 68.0495 -0.08
  69.0573 C4H7N+ 1 69.0573 -0.19
  79.0542 C6H7+ 1 79.0542 -0.35
  80.0495 C5H6N+ 1 80.0495 0.7
  81.0572 C5H7N+ 1 81.0573 -1.15
  82.0652 C5H8N+ 1 82.0651 0.85
  86.0602 C4H8NO+ 1 86.06 1.9
  91.0542 C7H7+ 1 91.0542 -0.12
  92.0495 C6H6N+ 1 92.0495 0.8
  93.0574 C6H7N+ 1 93.0573 1.43
  93.0699 C7H9+ 1 93.0699 0.25
  94.0652 C6H8N+ 1 94.0651 0.35
  95.073 C6H9N+ 1 95.073 0.18
  96.0808 C6H10N+ 1 96.0808 0.26
  103.0542 C8H7+ 1 103.0542 -0.18
  106.0651 C7H8N+ 1 106.0651 0.08
  108.0808 C7H10N+ 1 108.0808 0.38
  110.0598 C6H8NO+ 1 110.06 -2.23
  110.0961 C7H12N+ 1 110.0964 -2.66
  118.0653 C8H8N+ 1 118.0651 1.13
  120.0808 C8H10N+ 1 120.0808 0.37
  121.0886 C8H11N+ 1 121.0886 0.37
  122.0965 C8H12N+ 1 122.0964 0.32
  138.0914 C8H12NO+ 1 138.0913 0.5
  139.0996 C8H13NO+ 1 139.0992 3.02
  156.1021 C8H14NO2+ 1 156.1019 1.15
  184.0966 C9H14NO3+ 1 184.0968 -1.1
  194.1177 C11H16NO2+ 1 194.1176 0.59
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.0416 10833.6 117
  67.0542 4680 50
  68.0495 7706.8 83
  69.0573 1389.8 15
  79.0542 5557.6 60
  80.0495 13494.1 146
  81.0572 1730.8 18
  82.0652 7583.1 82
  86.0602 1226.4 13
  91.0542 5166.6 56
  92.0495 1419.4 15
  93.0574 4377.6 47
  93.0699 8087.1 87
  94.0652 49986.4 542
  95.073 27997.8 303
  96.0808 9895.1 107
  103.0542 1965.3 21
  106.0651 5386.3 58
  108.0808 7982.4 86
  110.0598 1826.1 19
  110.0961 2580.1 27
  118.0653 2298.1 24
  120.0808 92056.3 999
  121.0886 29130.3 316
  122.0965 13472.3 146
  138.0914 16973.1 184
  139.0996 2706.9 29
  156.1021 6092.2 66
  184.0966 2626.3 28
  194.1177 6079.9 65
//