ACCESSION: MSBNK-NaToxAq-NA000621
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 70%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00kr-2900000000-d41b0a4fb563d4690c03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.17
  81.0698 C6H9+ 1 81.0699 -1.4
  83.0491 C5H7O+ 1 83.0491 -0.13
  93.0573 C6H7N+ 1 93.0573 -0.44
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.073 C6H9N+ 1 95.073 0.95
  106.0651 C7H8N+ 1 106.0651 -0.62
  108.0808 C7H10N+ 1 108.0808 0.43
  115.0754 C6H11O2+ 1 115.0754 0.42
  118.065 C8H8N+ 1 118.0651 -0.82
  119.0729 C8H9N+ 1 119.073 -0.04
  120.0808 C8H10N+ 1 120.0808 -0.15
  136.0757 C8H10NO+ 1 136.0757 0.15
  137.0835 C8H11NO+ 1 137.0835 0.03
  138.0914 C8H12NO+ 1 138.0913 0.68
  154.0865 C8H12NO2+ 1 154.0863 1.86
  157.0856 C8H13O3+ 1 157.0859 -2.16
  194.1174 C11H16NO2+ 1 194.1176 -0.67
  236.1278 C13H18NO3+ 1 236.1281 -1.36
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  80.0495 1552.7 78
  81.0698 1680.7 84
  83.0491 2771.2 140
  93.0573 6769.6 342
  94.0651 7902.1 399
  95.073 1848.4 93
  106.0651 1899.7 96
  108.0808 5811.6 293
  115.0754 1696.5 85
  118.065 8882.6 449
  119.0729 14195.7 717
  120.0808 11937.8 603
  136.0757 11342 573
  137.0835 19762.3 999
  138.0914 3608.5 182
  154.0865 1766.5 89
  157.0856 4051.4 204
  194.1174 955.7 48
  236.1278 4458.4 225
//