ACCESSION: MSBNK-NaToxAq-NA000751
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 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$SPLASH: splash10-000b-0390000000-58e0aa5272eaa467b61c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0806 C7H10N+ 1 108.0808 -1.17
  118.065 C8H8N+ 1 118.0651 -0.69
  119.0729 C8H9N+ 1 119.073 -0.36
  120.0807 C8H10N+ 1 120.0808 -0.36
  136.0757 C8H10NO+ 1 136.0757 0.32
  137.0835 C8H11NO+ 1 137.0835 -0.47
  138.0912 C8H12NO+ 1 138.0913 -1.04
  154.0863 C8H12NO2+ 1 154.0863 0.56
  194.1172 C11H16NO2+ 1 194.1176 -1.8
  208.0967 C11H14NO3+ 1 208.0968 -0.51
  209.1045 C11H15NO3+ 1 209.1046 -0.65
  210.1125 C11H16NO3+ 1 210.1125 -0.07
  226.1071 C11H16NO4+ 1 226.1074 -1.19
  236.1279 C13H18NO3+ 1 236.1281 -0.84
  244.1179 C11H18NO5+ 1 244.1179 -0.14
  253.1308 C13H19NO4+ 1 253.1309 -0.19
  254.1385 C13H20NO4+ 1 254.1387 -0.54
  268.1174 C13H18NO5+ 1 268.1179 -2.16
  270.1337 C13H20NO5+ 1 270.1336 0.47
  296.1492 C15H22NO5+ 1 296.1492 -0.2
  314.1598 C15H24NO6+ 1 314.1598 0.04
  324.144 C16H22NO6+ 1 324.1442 -0.59
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  108.0806 1328 9
  118.065 13445.4 91
  119.0729 9139.8 62
  120.0807 24429.7 166
  136.0757 6725.4 45
  137.0835 41959.5 286
  138.0912 1923.6 13
  154.0863 1606.4 10
  194.1172 3914.3 26
  208.0967 2866.2 19
  209.1045 10714.1 73
  210.1125 4843.2 33
  226.1071 3611.3 24
  236.1279 46366.6 316
  244.1179 4764.9 32
  253.1308 15283.9 104
  254.1385 7495.6 51
  268.1174 2925.7 19
  270.1337 5712.4 38
  296.1492 146388.4 999
  314.1598 12061.1 82
  324.144 4399.4 30
//