ACCESSION: MSBNK-NaToxAq-NA000753
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 173

CH$NAME: Monocrotaline N-oxide
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.0^{13,16}]hexadec-10-ene-3,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₃NO₇
CH$EXACT_MASS: 341.1475
CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3(=O)CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1
CH$LINK: PUBCHEM CID:21586627
CH$LINK: INCHIKEY LHVAZUAALQTANZ-ANYXPJNNSA-N
CH$LINK: CHEMSPIDER 10202244

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 CID
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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.132 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0395
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1547
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 2.11.0

PK$SPLASH: splash10-000b-0390000000-3a89e7a874ee8a47a9f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0807 C7H10N+ 1 108.0808 -0.25
  118.0651 C8H8N+ 1 118.0651 -0.57
  119.0729 C8H9N+ 1 119.073 -0.04
  120.0808 C8H10N+ 1 120.0808 -0.11
  136.0757 C8H10NO+ 1 136.0757 -0.24
  137.0835 C8H11NO+ 1 137.0835 -0.25
  138.0916 C8H12NO+ 1 138.0913 1.94
  154.0863 C8H12NO2+ 1 154.0863 0.56
  194.1174 C11H16NO2+ 1 194.1176 -0.85
  208.0965 C11H14NO3+ 1 208.0968 -1.46
  209.1047 C11H15NO3+ 1 209.1046 0.23
  210.1125 C11H16NO3+ 1 210.1125 0.37
  226.1078 C11H16NO4+ 1 226.1074 1.64
  236.128 C13H18NO3+ 1 236.1281 -0.45
  244.118 C11H18NO5+ 1 244.1179 0.17
  253.1307 C13H19NO4+ 1 253.1309 -0.79
  254.1386 C13H20NO4+ 1 254.1387 -0.48
  268.1183 C13H18NO5+ 1 268.1179 1.14
  270.1333 C13H20NO5+ 1 270.1336 -1.23
  296.1492 C15H22NO5+ 1 296.1492 -0.1
  314.1599 C15H24NO6+ 1 314.1598 0.33
  324.1444 C16H22NO6+ 1 324.1442 0.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  108.0807 2287.1 24
  118.0651 7024 75
  119.0729 6744.9 72
  120.0808 16726.2 179
  136.0757 4485.7 48
  137.0835 29146.4 312
  138.0916 1328.6 14
  154.0863 1742.3 18
  194.1174 2308.5 24
  208.0965 2546.9 27
  209.1047 6065.6 65
  210.1125 3622.8 38
  226.1078 2960.7 31
  236.128 31070.5 333
  244.118 2836.9 30
  253.1307 10287.7 110
  254.1386 4874.7 52
  268.1183 3244.7 34
  270.1333 4389.2 47
  296.1492 93163 999
  314.1599 9643 103
  324.1444 3880.5 41
//