ACCESSION: MSBNK-NaToxAq-NA003403
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-006x-9400000000-2e5df9a5e36756cb673f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.08
  67.0542 C5H7+ 1 67.0542 -0.7
  68.0494 C4H6N+ 1 68.0495 -1.76
  77.0383 C6H5+ 1 77.0386 -3.15
  79.0544 C6H7+ 1 79.0542 2.64
  80.0495 C5H6N+ 1 80.0495 0.22
  82.0651 C5H8N+ 1 82.0651 -0.82
  91.0543 C7H7+ 1 91.0542 1.22
  93.0574 C6H7N+ 1 93.0573 0.61
  94.0651 C6H8N+ 1 94.0651 0.19
  95.073 C6H9N+ 1 95.073 0.18
  96.0807 C6H10N+ 1 96.0808 -1.01
  106.065 C7H8N+ 1 106.0651 -1.28
  108.0808 C7H10N+ 1 108.0808 0.03
  120.0808 C8H10N+ 1 120.0808 0.3
  122.0963 C8H12N+ 1 122.0964 -1.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0416 3250 141
  67.0542 3897.3 169
  68.0494 2656.3 115
  77.0383 1257.5 54
  79.0544 2275.4 99
  80.0495 7453.1 324
  82.0651 2306.6 100
  91.0543 2686.5 116
  93.0574 1397.8 60
  94.0651 22941.6 999
  95.073 3934.3 171
  96.0807 2569.9 111
  106.065 2168 94
  108.0808 2290.4 99
  120.0808 22392.4 975
  122.0963 1882.6 81
//