ACCESSION: MSBNK-NaToxAq-NA000669
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-00rf-5900000000-2c4106db8a6ba887e38b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -4.14
  79.0544 C6H7+ 1 79.0542 2.42
  80.0493 C5H6N+ 1 80.0495 -1.7
  81.0699 C6H9+ 1 81.0699 0.89
  82.0651 C5H8N+ 1 82.0651 -0.71
  83.0492 C5H7O+ 1 83.0491 0.62
  84.0442 C4H6NO+ 1 84.0444 -2.12
  91.0543 C7H7+ 1 91.0542 1.15
  93.0574 C6H7N+ 1 93.0573 0.56
  94.0651 C6H8N+ 1 94.0651 0.03
  95.0728 C6H9N+ 1 95.073 -1.36
  106.0652 C7H8N+ 1 106.0651 1.01
  108.0808 C7H10N+ 1 108.0808 -0.05
  115.0751 C6H11O2+ 1 115.0754 -1.96
  118.0651 C8H8N+ 1 118.0651 -0.25
  119.0729 C8H9N+ 1 119.073 -0.1
  120.0808 C8H10N+ 1 120.0808 0.61
  136.0757 C8H10NO+ 1 136.0757 -0.14
  137.0834 C8H11NO+ 1 137.0835 -0.61
  138.0914 C8H12NO+ 1 138.0913 0.46
  157.0857 C8H13O3+ 1 157.0859 -1.72
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0333 976.5 85
  79.0544 1190.4 104
  80.0493 2424 212
  81.0699 1509.6 132
  82.0651 1247.2 109
  83.0492 1649.7 144
  84.0442 1177.9 103
  91.0543 1803.4 158
  93.0574 7296.1 640
  94.0651 11386.9 999
  95.0728 1542.4 135
  106.0652 2313.8 202
  108.0808 4479.7 393
  115.0751 2225.6 195
  118.0651 7607.1 667
  119.0729 8683.5 761
  120.0808 9794.4 859
  136.0757 11310.6 992
  137.0834 4811.3 422
  138.0914 2120.7 186
  157.0857 1459.6 128
//