ACCESSION: MSBNK-NaToxAq-NA003038
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.626 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1596
MS$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$SPLASH: splash10-00di-6900000000-92772bcc5452f9d5cbe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.7
  67.0542 C5H7+ 1 67.0542 -0.63
  68.0496 C4H6N+ 1 68.0495 1.79
  79.0543 C6H7+ 1 79.0542 1.18
  80.0495 C5H6N+ 1 80.0495 0.79
  82.0651 C5H8N+ 1 82.0651 0.04
  91.0543 C7H7+ 1 91.0542 1.21
  93.0577 C6H7N+ 1 93.0573 4.7
  93.07 C7H9+ 1 93.0699 1.39
  94.0652 C6H8N+ 1 94.0651 0.33
  95.073 C6H9N+ 1 95.073 0.8
  96.0808 C6H10N+ 1 96.0808 -0.17
  106.0651 C7H8N+ 1 106.0651 -0.41
  108.0807 C7H10N+ 1 108.0808 -0.81
  110.0965 C7H12N+ 1 110.0964 0.74
  118.0652 C8H8N+ 1 118.0651 0.7
  120.0809 C8H10N+ 1 120.0808 0.9
  121.0887 C8H11N+ 1 121.0886 0.77
  122.0964 C8H12N+ 1 122.0964 -0.1
  138.0914 C8H12NO+ 1 138.0913 0.7
  139.0992 C8H13NO+ 1 139.0992 0.14
  140.1073 C8H14NO+ 1 140.107 2.31
  156.1019 C8H14NO2+ 1 156.1019 -0.05
  184.0972 C9H14NO3+ 1 184.0968 2.09
  194.1174 C11H16NO2+ 1 194.1176 -1.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  67.0416 4783.6 120
  67.0542 1812.8 45
  68.0496 2630.1 66
  79.0543 1207.6 30
  80.0495 5479.8 137
  82.0651 1958 49
  91.0543 1734.1 43
  93.0577 1986.7 50
  93.07 3542.3 89
  94.0652 19846.5 499
  95.073 15722.8 395
  96.0808 4563.4 114
  106.0651 3075.1 77
  108.0807 2354.6 59
  110.0965 1011.7 25
  118.0652 1477.7 37
  120.0809 39673.2 999
  121.0887 20348.6 512
  122.0964 6489.9 163
  138.0914 8080.5 203
  139.0992 1439.2 36
  140.1073 1157.1 29
  156.1019 2937.7 73
  184.0972 1966 49
  194.1174 5023.4 126
//