ACCESSION: MSBNK-NaToxAq-NA000667
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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 153

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 1.137 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$SPLASH: splash10-00ku-3900000000-5de08802d23a5279c746
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -2.8
  79.0544 C6H7+ 1 79.0542 2.14
  80.0494 C5H6N+ 1 80.0495 -1.41
  81.0699 C6H9+ 1 81.0699 0.7
  82.0651 C5H8N+ 1 82.0651 -0.71
  83.0492 C5H7O+ 1 83.0491 0.53
  84.0445 C4H6NO+ 1 84.0444 0.78
  91.0542 C7H7+ 1 91.0542 -0.19
  93.0573 C6H7N+ 1 93.0573 -0.34
  94.0651 C6H8N+ 1 94.0651 -0.05
  95.0729 C6H9N+ 1 95.073 -1.03
  106.0653 C7H8N+ 1 106.0651 2.08
  108.0808 C7H10N+ 1 108.0808 0.37
  115.0754 C6H11O2+ 1 115.0754 0.36
  118.0651 C8H8N+ 1 118.0651 0.01
  119.0729 C8H9N+ 1 119.073 -0.49
  120.0808 C8H10N+ 1 120.0808 0.1
  136.0757 C8H10NO+ 1 136.0757 -0.25
  137.0835 C8H11NO+ 1 137.0835 -0.17
  138.0913 C8H12NO+ 1 138.0913 -0.09
  154.0862 C8H12NO2+ 1 154.0863 -0.46
  157.0857 C8H13O3+ 1 157.0859 -1.43
  236.1274 C13H18NO3+ 1 236.1281 -2.85
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0333 1598.7 91
  79.0544 1974.5 112
  80.0494 2992.9 170
  81.0699 1554.3 88
  82.0651 1587.3 90
  83.0492 3765.5 214
  84.0445 1392.3 79
  91.0542 1634.5 93
  93.0573 8281.6 471
  94.0651 13448.8 765
  95.0729 2164.6 123
  106.0653 2353.6 133
  108.0808 7517.3 427
  115.0754 3571.5 203
  118.0651 7919.2 450
  119.0729 17509.5 996
  120.0808 16919.7 963
  136.0757 17549.3 999
  137.0835 15182.9 864
  138.0913 4282.1 243
  154.0862 1565.6 89
  157.0857 3736.7 212
  236.1274 5432.3 309
//