ACCESSION: MSBNK-NaToxAq-NA003427
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2256
CH$NAME: Erucifoline N-oxide
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO7
CH$EXACT_MASS: 365.1475
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO
CH$IUPAC: InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1
CH$LINK: CHEBI
136463
CH$LINK: PUBCHEM
CID:132282054
CH$LINK: INCHIKEY
IJAULDQGSBFPPG-HHXOVEJCSA-N
CH$LINK: CHEMSPIDER
76962854
AC$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 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.123 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.1545
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1547
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0006-9600000000-5f5dfbfea63738f6ca15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0
65.0386 C5H5+ 1 65.0386 0.44
66.0465 C5H6+ 1 66.0464 1.37
67.0417 C4H5N+ 1 67.0417 0.37
67.0542 C5H7+ 1 67.0542 0.1
68.0495 C4H6N+ 1 68.0495 0.03
77.0387 C6H5+ 1 77.0386 1.01
79.0542 C6H7+ 1 79.0542 0.04
80.0496 C5H6N+ 1 80.0495 0.98
81.0572 C5H7N+ 1 81.0573 -0.96
81.07 C6H9+ 1 81.0699 1.73
82.065 C5H8N+ 1 82.0651 -1.47
83.0492 C5H7O+ 1 83.0491 0.94
91.0543 C7H7+ 1 91.0542 0.8
92.0496 C6H6N+ 1 92.0495 0.88
93.0574 C6H7N+ 1 93.0573 0.94
93.0698 C7H9+ 1 93.0699 -0.81
94.0652 C6H8N+ 1 94.0651 0.68
95.0493 C6H7O+ 1 95.0491 1.77
95.073 C6H9N+ 1 95.073 0.58
96.0445 C5H6NO+ 1 96.0444 1.39
103.0544 C8H7+ 1 103.0542 1.97
105.0698 C8H9+ 1 105.0699 -1.04
106.0652 C7H8N+ 1 106.0651 0.95
107.0731 C7H9N+ 1 107.073 1.73
108.0444 C6H6NO+ 1 108.0444 -0.24
108.0808 C7H10N+ 1 108.0808 0.59
109.0648 C7H9O+ 1 109.0648 0.37
110.0603 C6H8NO+ 1 110.06 2.27
117.0574 C8H7N+ 1 117.0573 1.13
118.0652 C8H8N+ 1 118.0651 0.81
119.0731 C8H9N+ 1 119.073 1
120.0809 C8H10N+ 1 120.0808 0.69
130.065 C9H8N+ 1 130.0651 -0.72
131.0734 C9H9N+ 1 131.073 3.71
132.0805 C9H10N+ 1 132.0808 -1.98
136.0758 C8H10NO+ 1 136.0757 0.96
138.0916 C8H12NO+ 1 138.0913 1.61
144.0811 C10H10N+ 1 144.0808 1.96
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
53.0386 1530 12
65.0386 2680.7 21
66.0465 2729.6 21
67.0417 3889.9 30
67.0542 9657 76
68.0495 1460.5 11
77.0387 4138 32
79.0542 8395.9 66
80.0496 28415.8 223
81.0572 2342.1 18
81.07 3461.1 27
82.065 1438.5 11
83.0492 1733.9 13
91.0543 15937.8 125
92.0496 9078.6 71
93.0574 39139.7 308
93.0698 2279.7 17
94.0652 126928.5 999
95.0493 2414.7 19
95.073 2364.5 18
96.0445 1546.6 12
103.0544 1627.2 12
105.0698 1827.1 14
106.0652 9761.1 76
107.0731 2697.9 21
108.0444 1859.5 14
108.0808 18438.2 145
109.0648 5150 40
110.0603 1946.9 15
117.0574 9178.5 72
118.0652 60651.9 477
119.0731 15916.2 125
120.0809 32625.3 256
130.065 1501.4 11
131.0734 1313.5 10
132.0805 1591.3 12
136.0758 30069.4 236
138.0916 1643.9 12
144.0811 1343 10
//
