ACCESSION: MSBNK-NaToxAq-NA000622
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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 143

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 1.129 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1595
MS$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$SPLASH: splash10-000b-0490000000-800d43b6523e0cf75962
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0652 C7H8N+ 1 106.0651 0.6
  108.0808 C7H10N+ 1 108.0808 0.08
  117.0573 C8H7N+ 1 117.0573 -0.05
  118.0651 C8H8N+ 1 118.0651 -0.11
  119.073 C8H9N+ 1 119.073 0.03
  120.0808 C8H10N+ 1 120.0808 -0.09
  121.0885 C8H11N+ 1 121.0886 -0.95
  136.0757 C8H10NO+ 1 136.0757 0.15
  137.0835 C8H11NO+ 1 137.0835 -0.19
  138.0913 C8H12NO+ 1 138.0913 -0.32
  140.1069 C8H14NO+ 1 140.107 -0.57
  154.0863 C8H12NO2+ 1 154.0863 0.08
  157.0861 C8H13O3+ 1 157.0859 1.14
  162.0913 C10H12NO+ 1 162.0913 -0.17
  164.0707 C9H10NO2+ 1 164.0706 0.52
  164.1069 C10H14NO+ 1 164.107 -0.55
  180.1018 C10H14NO2+ 1 180.1019 -0.84
  183.0891 C9H13NO3+ 1 183.089 0.4
  190.0865 C11H12NO2+ 1 190.0863 1.16
  192.1018 C11H14NO2+ 1 192.1019 -0.36
  194.1176 C11H16NO2+ 1 194.1176 0.04
  198.1131 C10H16NO3+ 1 198.1125 3.17
  208.0969 C11H14NO3+ 1 208.0968 0.35
  209.1046 C11H15NO3+ 1 209.1046 -0.17
  210.1123 C11H16NO3+ 1 210.1125 -0.75
  226.1073 C11H16NO4+ 1 226.1074 -0.5
  228.1228 C11H18NO4+ 1 228.123 -1.03
  234.1126 C13H16NO3+ 1 234.1125 0.38
  235.1208 C13H17NO3+ 1 235.1203 2.27
  236.128 C13H18NO3+ 1 236.1281 -0.39
  238.1437 C13H20NO3+ 1 238.1438 -0.39
  244.1179 C11H18NO5+ 1 244.1179 -0.23
  253.1307 C13H19NO4+ 1 253.1309 -0.52
  254.1385 C13H20NO4+ 1 254.1387 -0.88
  268.118 C13H18NO5+ 1 268.1179 0.29
  270.1334 C13H20NO5+ 1 270.1336 -0.82
  296.1492 C15H22NO5+ 1 296.1492 -0.21
  298.1658 C15H24NO5+ 1 298.1649 2.88
  314.1599 C15H24NO6+ 1 314.1598 0.21
  324.1442 C16H22NO6+ 1 324.1442 0.03
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  106.0652 2848.6 7
  108.0808 7489.9 20
  117.0573 1927.1 5
  118.0651 26800 74
  119.073 27616.9 76
  120.0808 55530.2 154
  121.0885 3335.9 9
  136.0757 18283.7 50
  137.0835 109325.6 303
  138.0913 6702.9 18
  140.1069 2255 6
  154.0863 5748.3 15
  157.0861 4455.1 12
  162.0913 2229.1 6
  164.0707 2218.1 6
  164.1069 1876.8 5
  180.1018 4939.1 13
  183.0891 3707.2 10
  190.0865 1834.9 5
  192.1018 4002.3 11
  194.1176 10676.6 29
  198.1131 1603.1 4
  208.0969 7477.2 20
  209.1046 23809.7 66
  210.1123 10605.7 29
  226.1073 13379.4 37
  228.1228 7169.8 19
  234.1126 3220.6 8
  235.1208 2084 5
  236.128 106187.9 294
  238.1437 2400.8 6
  244.1179 12762.5 35
  253.1307 47023.3 130
  254.1385 21140.4 58
  268.118 10412.3 28
  270.1334 15396 42
  296.1492 359750.8 999
  298.1658 2197.8 6
  314.1599 33438.5 92
  324.1442 12839.8 35
//