ACCESSION: MSBNK-NaToxAq-NA000523
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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 123
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 1.200 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1544
MS$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$SPLASH: splash10-000l-0923000000-502daccb3ce326abd789
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0651 C6H8N+ 1 94.0651 0.24
118.0653 C8H8N+ 1 118.0651 1.16
119.0729 C8H9N+ 1 119.073 -0.76
120.0807 C8H10N+ 1 120.0808 -0.23
136.0756 C8H10NO+ 1 136.0757 -0.88
137.0834 C8H11NO+ 1 137.0835 -0.56
138.0913 C8H12NO+ 1 138.0913 -0.01
154.0863 C8H12NO2+ 1 154.0863 0.14
210.1119 C11H16NO3+ 1 210.1125 -2.55
236.128 C13H18NO3+ 1 236.1281 -0.7
253.1308 C13H19NO4+ 1 253.1309 -0.28
296.1506 C15H22NO5+ 1 296.1492 4.7
342.1549 C16H24NO7+ 1 342.1547 0.47
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
94.0651 1437 53
118.0653 3217.9 120
119.0729 8419.9 314
120.0807 5373.4 200
136.0756 3979.5 148
137.0834 26768.5 999
138.0913 1730.3 64
154.0863 1256 46
210.1119 1109.9 41
236.128 6787.7 253
253.1308 2658.6 99
296.1506 2127.2 79
342.1549 20177.7 753
//
