ACCESSION: MSBNK-NaToxAq-NA000625
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00rf-4900000000-c5082292bfe33271c194
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.58
  80.0497 C5H6N+ 1 80.0495 2.26
  93.0572 C6H7N+ 1 93.0573 -1.02
  94.0651 C6H8N+ 1 94.0651 -0.31
  108.0806 C7H10N+ 1 108.0808 -1.61
  118.0652 C8H8N+ 1 118.0651 0.54
  119.073 C8H9N+ 1 119.073 0.48
  120.0808 C8H10N+ 1 120.0808 0.17
  136.0757 C8H10NO+ 1 136.0757 -0.07
  137.0836 C8H11NO+ 1 137.0835 0.36
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.0541 1601.9 233
  80.0497 2047.8 298
  93.0572 3352.1 488
  94.0651 6213.4 906
  108.0806 2461.8 359
  118.0652 4498 655
  119.073 3894.8 567
  120.0808 6208 905
  136.0757 6850.4 999
  137.0836 1428.3 208
//