ACCESSION: MSBNK-NaToxAq-NA000571
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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 133
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 1.138 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$SPLASH: splash10-000f-0839000000-94e836759aadda06a9b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 0.86
118.0651 C8H8N+ 1 118.0651 0.15
119.0729 C8H9N+ 1 119.073 -0.8
120.0808 C8H10N+ 1 120.0808 0.3
136.0755 C8H10NO+ 1 136.0757 -1.21
137.0835 C8H11NO+ 1 137.0835 -0.12
154.0864 C8H12NO2+ 1 154.0863 1.18
210.1121 C11H16NO3+ 1 210.1125 -1.83
236.128 C13H18NO3+ 1 236.1281 -0.5
253.1308 C13H19NO4+ 1 253.1309 -0.04
296.1493 C15H22NO5+ 1 296.1492 0.23
314.1607 C15H24NO6+ 1 314.1598 2.94
342.1549 C16H24NO7+ 1 342.1547 0.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
94.0652 1238.3 23
118.0651 3538.5 68
119.0729 9320 179
120.0808 4711.2 90
136.0755 3962.7 76
137.0835 26854.3 518
154.0864 2285 44
210.1121 1202.2 23
236.128 8096.3 156
253.1308 4740.2 91
296.1493 3913.4 75
314.1607 1731 33
342.1549 51788.1 999
//
