ACCESSION: MSBNK-NaToxAq-NA003401
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-00dl-9600000000-e37b0aebbb206eec4351
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 0.14
  67.0541 C5H7+ 1 67.0542 -1.49
  68.0495 C4H6N+ 1 68.0495 -0.08
  69.0574 C4H7N+ 1 69.0573 1.35
  77.0387 C6H5+ 1 77.0386 1.4
  79.0542 C6H7+ 1 79.0542 -0.35
  80.0495 C5H6N+ 1 80.0495 0.89
  81.0576 C5H7N+ 1 81.0573 3.84
  82.0652 C5H8N+ 1 82.0651 1.04
  86.0601 C4H8NO+ 1 86.06 0.48
  91.0543 C7H7+ 1 91.0542 0.3
  92.0496 C6H6N+ 1 92.0495 1.87
  93.0575 C6H7N+ 1 93.0573 2
  93.07 C7H9+ 1 93.0699 1.15
  94.0652 C6H8N+ 1 94.0651 0.68
  95.073 C6H9N+ 1 95.073 0.74
  96.0808 C6H10N+ 1 96.0808 0.74
  103.0543 C8H7+ 1 103.0542 0.63
  106.0651 C7H8N+ 1 106.0651 0.08
  108.0808 C7H10N+ 1 108.0808 0.38
  110.0603 C6H8NO+ 1 110.06 2.2
  110.0964 C7H12N+ 1 110.0964 -0.02
  112.0758 C6H10NO+ 1 112.0757 1.09
  118.0648 C8H8N+ 1 118.0651 -2.36
  120.0809 C8H10N+ 1 120.0808 0.69
  121.0888 C8H11N+ 1 121.0886 1.76
  122.0965 C8H12N+ 1 122.0964 0.57
  138.0913 C8H12NO+ 1 138.0913 -0.27
  139.099 C8H13NO+ 1 139.0992 -0.93
  156.1022 C8H14NO2+ 1 156.1019 2.12
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.0417 7185.5 160
  67.0541 3729.8 83
  68.0495 5517.8 122
  69.0574 953.2 21
  77.0387 1774.5 39
  79.0542 3755.6 83
  80.0495 10674.8 237
  81.0576 1733.2 38
  82.0652 4556.8 101
  86.0601 1648.6 36
  91.0543 4055.6 90
  92.0496 2091 46
  93.0575 3180.5 70
  93.07 4651.6 103
  94.0652 38165.8 850
  95.073 11619.7 258
  96.0808 5712.9 127
  103.0543 1981.2 44
  106.0651 3607.5 80
  108.0808 4228.9 94
  110.0603 1701.3 37
  110.0964 1724.2 38
  112.0758 1492.8 33
  118.0648 1504.7 33
  120.0809 44844.6 999
  121.0888 6298.2 140
  122.0965 5958.4 132
  138.0913 5844.2 130
  139.099 1195.2 26
  156.1022 2655.1 59
//