ACCESSION: MSBNK-NaToxAq-NA003400
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-00di-9800000000-49305f61fb591649d0cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.08
  67.0542 C5H7+ 1 67.0542 0.1
  68.0494 C4H6N+ 1 68.0495 -0.42
  77.0388 C6H5+ 1 77.0386 2.79
  79.0543 C6H7+ 1 79.0542 0.81
  80.0495 C5H6N+ 1 80.0495 0.51
  81.0573 C5H7N+ 1 81.0573 0.17
  81.0702 C6H9+ 1 81.0699 3.52
  82.0652 C5H8N+ 1 82.0651 0.76
  86.0601 C4H8NO+ 1 86.06 0.93
  91.0542 C7H7+ 1 91.0542 0.13
  93.0574 C6H7N+ 1 93.0573 0.94
  93.0699 C7H9+ 1 93.0699 0.58
  94.0652 C6H8N+ 1 94.0651 0.35
  95.073 C6H9N+ 1 95.073 0.66
  96.0808 C6H10N+ 1 96.0808 0.5
  103.0543 C8H7+ 1 103.0542 0.86
  106.0653 C7H8N+ 1 106.0651 1.67
  108.0808 C7H10N+ 1 108.0808 0.45
  110.06 C6H8NO+ 1 110.06 -0.08
  110.0965 C7H12N+ 1 110.0964 0.88
  112.0754 C6H10NO+ 1 112.0757 -2.58
  118.0653 C8H8N+ 1 118.0651 1.65
  120.0809 C8H10N+ 1 120.0808 0.62
  121.0887 C8H11N+ 1 121.0886 0.94
  122.0965 C8H12N+ 1 122.0964 0.44
  138.0914 C8H12NO+ 1 138.0913 0.61
  139.0994 C8H13NO+ 1 139.0992 1.59
  156.1021 C8H14NO2+ 1 156.1019 1.54
  184.0975 C9H14NO3+ 1 184.0968 3.71
  194.1175 C11H16NO2+ 1 194.1176 -0.35
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.0416 10086.8 152
  67.0542 4949.9 74
  68.0494 6513.1 98
  77.0388 1012.3 15
  79.0543 4361.8 65
  80.0495 11581.1 174
  81.0573 2959.1 44
  81.0702 1677.1 25
  82.0652 5597.6 84
  86.0601 2242 33
  91.0542 5236 78
  93.0574 4695 70
  93.0699 6354.1 95
  94.0652 43961.8 662
  95.073 17869.5 269
  96.0808 8608.8 129
  103.0543 2205.2 33
  106.0653 5004.8 75
  108.0808 6578.1 99
  110.06 1298 19
  110.0965 1591.7 23
  112.0754 1373.9 20
  118.0653 2388.8 36
  120.0809 66268.2 999
  121.0887 12682.5 191
  122.0965 9922.3 149
  138.0914 10333 155
  139.0994 2418.1 36
  156.1021 4009.2 60
  184.0975 1141 17
  194.1175 3007.7 45
//