ACCESSION: MSBNK-NaToxAq-NA000575
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-000i-2900000000-1a7a3431912cc94524e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 -0.03
81.0699 C6H9+ 1 81.0699 -0.18
82.065 C5H8N+ 1 82.0651 -1.39
83.0492 C5H7O+ 1 83.0491 0.32
93.0573 C6H7N+ 1 93.0573 0.43
94.0652 C6H8N+ 1 94.0651 0.37
95.0728 C6H9N+ 1 95.073 -1.38
106.0651 C7H8N+ 1 106.0651 -0.03
108.0808 C7H10N+ 1 108.0808 0.54
109.065 C7H9O+ 1 109.0648 2.19
111.068 C6H9NO+ 1 111.0679 0.87
115.0752 C6H11O2+ 1 115.0754 -0.94
118.0652 C8H8N+ 1 118.0651 0.93
119.0729 C8H9N+ 1 119.073 -0.73
120.0808 C8H10N+ 1 120.0808 -0.08
136.0757 C8H10NO+ 1 136.0757 -0.09
137.0835 C8H11NO+ 1 137.0835 -0.35
138.0914 C8H12NO+ 1 138.0913 0.17
141.9884 C3N3O4+ 1 141.9883 0.51
154.0861 C8H12NO2+ 1 154.0863 -0.7
157.086 C8H13O3+ 1 157.0859 0.37
194.118 C11H16NO2+ 1 194.1176 2.1
210.1128 C11H16NO3+ 1 210.1125 1.59
236.1278 C13H18NO3+ 1 236.1281 -1.14
342.1545 C16H24NO7+ 1 342.1547 -0.69
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
80.0495 2170.1 67
81.0699 2915.2 91
82.065 2194.7 68
83.0492 3456.7 108
93.0573 6850.8 214
94.0652 7544.1 236
95.0728 2393.3 74
106.0651 1572.9 49
108.0808 4520 141
109.065 991.8 31
111.068 1696 53
115.0752 1999.9 62
118.0652 8571 268
119.0729 17426.4 545
120.0808 14746.8 461
136.0757 15310.5 479
137.0835 31909.2 999
138.0914 4331.3 135
141.9884 1038.7 32
154.0861 2584.2 80
157.086 3904.2 122
194.118 1479.6 46
210.1128 1637.7 51
236.1278 9695.6 303
342.1545 3215.3 100
//
