ACCESSION: MSBNK-NaToxAq-NA000522
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 35%; 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 123

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 1.200 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 342.1544
MS$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$SPLASH: splash10-000b-0390000000-c88c7b03e11077a46f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0807 C7H10N+ 1 108.0808 -0.36
  118.0651 C8H8N+ 1 118.0651 -0.32
  119.0729 C8H9N+ 1 119.073 -0.05
  120.0808 C8H10N+ 1 120.0808 -0.16
  136.0757 C8H10NO+ 1 136.0757 0.13
  137.0835 C8H11NO+ 1 137.0835 -0.22
  138.0913 C8H12NO+ 1 138.0913 -0.57
  140.107 C8H14NO+ 1 140.107 0.07
  154.0862 C8H12NO2+ 1 154.0863 -0.65
  157.0857 C8H13O3+ 1 157.0859 -1.42
  162.0914 C10H12NO+ 1 162.0913 0.2
  192.1019 C11H14NO2+ 1 192.1019 -0.1
  194.1176 C11H16NO2+ 1 194.1176 0.13
  208.0968 C11H14NO3+ 1 208.0968 -0.23
  209.1046 C11H15NO3+ 1 209.1046 -0.15
  210.1124 C11H16NO3+ 1 210.1125 -0.22
  226.1073 C11H16NO4+ 1 226.1074 -0.16
  228.123 C11H18NO4+ 1 228.123 -0.23
  236.1281 C13H18NO3+ 1 236.1281 -0.25
  244.1179 C11H18NO5+ 1 244.1179 -0.25
  253.1308 C13H19NO4+ 1 253.1309 -0.22
  254.1386 C13H20NO4+ 1 254.1387 -0.45
  268.1179 C13H18NO5+ 1 268.1179 -0.34
  270.1335 C13H20NO5+ 1 270.1336 -0.32
  296.1492 C15H22NO5+ 1 296.1492 -0.04
  314.1599 C15H24NO6+ 1 314.1598 0.21
  324.1442 C16H22NO6+ 1 324.1442 0.14
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  108.0807 3883.3 17
  118.0651 14610.3 64
  119.0729 15532 68
  120.0808 32532.1 143
  136.0757 11210.3 49
  137.0835 66237.6 292
  138.0913 3292.2 14
  140.107 1799.2 7
  154.0862 3603.4 15
  157.0857 2403.9 10
  162.0914 2268.9 10
  192.1019 2024.9 8
  194.1176 5186.1 22
  208.0968 4677 20
  209.1046 14952.2 66
  210.1124 6052.2 26
  226.1073 8134.4 35
  228.123 4183.8 18
  236.1281 67126.4 296
  244.1179 7320.8 32
  253.1308 30923.2 136
  254.1386 12768.8 56
  268.1179 6487.5 28
  270.1335 9436 41
  296.1492 226273.7 999
  314.1599 17766.7 78
  324.1442 6924.1 30
//