ACCESSION: MSBNK-NaToxAq-NA000524
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000b-0390000000-fa92aba5b5c20721c7e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0807 C7H10N+ 1 108.0808 -0.71
  118.0651 C8H8N+ 1 118.0651 0.07
  119.073 C8H9N+ 1 119.073 0.52
  120.0808 C8H10N+ 1 120.0808 -0.16
  136.0758 C8H10NO+ 1 136.0757 0.69
  137.0835 C8H11NO+ 1 137.0835 0.22
  138.0912 C8H12NO+ 1 138.0913 -0.68
  140.1065 C8H14NO+ 1 140.107 -3.85
  154.0859 C8H12NO2+ 1 154.0863 -2.43
  157.0864 C8H13O3+ 1 157.0859 3.05
  162.0907 C10H12NO+ 1 162.0913 -3.66
  192.1018 C11H14NO2+ 1 192.1019 -0.74
  194.1174 C11H16NO2+ 1 194.1176 -0.65
  208.0973 C11H14NO3+ 1 208.0968 2.12
  209.1046 C11H15NO3+ 1 209.1046 -0.15
  210.1126 C11H16NO3+ 1 210.1125 0.72
  226.1077 C11H16NO4+ 1 226.1074 1.46
  228.1241 C11H18NO4+ 1 228.123 4.46
  236.128 C13H18NO3+ 1 236.1281 -0.44
  244.1184 C11H18NO5+ 1 244.1179 1.94
  253.1309 C13H19NO4+ 1 253.1309 0.08
  254.1387 C13H20NO4+ 1 254.1387 -0.09
  268.1192 C13H18NO5+ 1 268.1179 4.78
  270.1333 C13H20NO5+ 1 270.1336 -1
  296.1493 C15H22NO5+ 1 296.1492 0.17
  314.1599 C15H24NO6+ 1 314.1598 0.21
  324.1443 C16H22NO6+ 1 324.1442 0.52
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  108.0807 2103.4 18
  118.0651 8766.2 76
  119.073 8734.4 75
  120.0808 16533.8 143
  136.0758 5468.1 47
  137.0835 33500.4 291
  138.0912 1968.6 17
  140.1065 1172.6 10
  154.0859 2089.8 18
  157.0864 1629.5 14
  162.0907 1071.7 9
  192.1018 1637.1 14
  194.1174 2648.7 23
  208.0973 2552.1 22
  209.1046 6966.8 60
  210.1126 2965.5 25
  226.1077 4250.3 36
  228.1241 1616.4 14
  236.128 34714.7 301
  244.1184 4164.6 36
  253.1309 14757.4 128
  254.1387 5685.3 49
  268.1192 2216.6 19
  270.1333 5282.7 45
  296.1493 114959.1 999
  314.1599 9860.5 85
  324.1443 4318.4 37
//