ACCESSION: MSBNK-NaToxAq-NA000573
RECORD_TITLE: Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-000i-1921000000-7959aaa77e1a60a9eda2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0498 C5H6N+ 1 80.0495 3.6
81.0699 C6H9+ 1 81.0699 0.57
82.0651 C5H8N+ 1 82.0651 -0.36
83.0492 C5H7O+ 1 83.0491 0.69
93.0572 C6H7N+ 1 93.0573 -0.72
94.0652 C6H8N+ 1 94.0651 0.45
95.0729 C6H9N+ 1 95.073 -0.41
106.0652 C7H8N+ 1 106.0651 0.4
108.0808 C7H10N+ 1 108.0808 0.4
111.0678 C6H9NO+ 1 111.0679 -0.57
115.0759 C6H11O2+ 1 115.0754 4.36
118.0651 C8H8N+ 1 118.0651 -0.63
119.073 C8H9N+ 1 119.073 0.1
120.0808 C8H10N+ 1 120.0808 -0.14
136.0757 C8H10NO+ 1 136.0757 0.13
137.0835 C8H11NO+ 1 137.0835 -0.12
138.0913 C8H12NO+ 1 138.0913 -0.6
154.0863 C8H12NO2+ 1 154.0863 0.39
157.0856 C8H13O3+ 1 157.0859 -1.87
183.0889 C9H13NO3+ 1 183.089 -0.63
209.1047 C11H15NO3+ 1 209.1046 0.06
210.1123 C11H16NO3+ 1 210.1125 -1.03
228.1235 C11H18NO4+ 1 228.123 1.85
236.128 C13H18NO3+ 1 236.1281 -0.37
253.1303 C13H19NO4+ 1 253.1309 -2.33
268.1186 C13H18NO5+ 1 268.1179 2.6
270.1339 C13H20NO5+ 1 270.1336 1.02
296.1491 C15H22NO5+ 1 296.1492 -0.39
314.1595 C15H24NO6+ 1 314.1598 -1.05
342.1547 C16H24NO7+ 1 342.1547 0.02
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
80.0498 1228.1 18
81.0699 1802.3 27
82.0651 1060.6 16
83.0492 3296.6 50
93.0572 4209.6 64
94.0652 4400.6 67
95.0729 1998.6 30
106.0652 1236.8 19
108.0808 4992.6 76
111.0678 2513.9 38
115.0759 1343.5 20
118.0651 9960.3 153
119.073 28005.7 430
120.0808 16076.5 247
136.0757 14111.3 217
137.0835 64945.5 999
138.0913 3597 55
154.0863 5052.5 77
157.0856 2288.9 35
183.0889 1416.4 21
209.1047 1596.1 24
210.1123 2164.7 33
228.1235 1454.4 22
236.128 19887.4 305
253.1303 4751.1 73
268.1186 1186.8 18
270.1339 1065.2 16
296.1491 3956.3 60
314.1595 2481.8 38
342.1547 25083.3 385
//
