ACCESSION: MSBNK-NaToxAq-NA002680
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.127 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.1547
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: splash10-014i-1901000000-cc2ee372606e6c15ac54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.73
79.0542 C6H7+ 1 79.0542 0.13
80.0494 C5H6N+ 1 80.0495 -0.51
81.0574 C5H7N+ 1 81.0573 0.9
81.0701 C6H9+ 1 81.0699 2.37
82.0651 C5H8N+ 1 82.0651 -0.05
84.0448 C4H6NO+ 1 84.0444 4.3
91.0542 C7H7+ 1 91.0542 -0.19
93.0574 C6H7N+ 1 93.0573 0.63
93.0699 C7H9+ 1 93.0699 0.19
94.0652 C6H8N+ 1 94.0651 0.45
95.0492 C6H7O+ 1 95.0491 0.18
95.073 C6H9N+ 1 95.073 0.27
98.0599 C5H8NO+ 1 98.06 -1.24
106.0652 C7H8N+ 1 106.0651 0.47
107.0731 C7H9N+ 1 107.073 1.11
108.0808 C7H10N+ 1 108.0808 0.32
109.0648 C7H9O+ 1 109.0648 -0.18
109.0887 C7H11N+ 1 109.0886 1.09
112.0757 C6H10NO+ 1 112.0757 0.2
118.0652 C8H8N+ 1 118.0651 0.33
119.073 C8H9N+ 1 119.073 0.39
120.0808 C8H10N+ 1 120.0808 0.33
121.0646 C8H9O+ 1 121.0648 -1.76
121.0886 C8H11N+ 1 121.0886 0.39
122.0964 C8H12N+ 1 122.0964 -0.05
123.0441 C7H7O2+ 1 123.0441 0.63
123.0807 C8H11O+ 1 123.0804 1.93
124.0756 C7H10NO+ 1 124.0757 -0.65
125.0597 C7H9O2+ 1 125.0597 -0.05
126.0912 C7H12NO+ 1 126.0913 -0.82
136.0757 C8H10NO+ 1 136.0757 0.2
137.0595 C8H9O2+ 1 137.0597 -1.21
137.0836 C8H11NO+ 1 137.0835 0.31
138.0676 C8H10O2+ 1 138.0675 0.67
138.0914 C8H12NO+ 1 138.0913 0.41
139.0752 C8H11O2+ 1 139.0754 -1.2
140.107 C8H14NO+ 1 140.107 0.18
141.0543 C7H9O3+ 1 141.0546 -2.33
146.0969 C10H12N+ 1 146.0964 3.38
148.1119 C10H14N+ 1 148.1121 -1.52
149.0598 C9H9O2+ 1 149.0597 0.52
151.0391 C8H7O3+ 1 151.039 0.65
151.0755 C9H11O2+ 1 151.0754 1.2
152.0703 C8H10NO2+ 1 152.0706 -2.11
154.0863 C8H12NO2+ 1 154.0863 0.58
160.1126 C11H14N+ 1 160.1121 3.54
162.0917 C10H12NO+ 1 162.0913 2.51
164.107 C10H14NO+ 1 164.107 0.34
165.0547 C9H9O3+ 1 165.0546 0.23
167.0704 C9H11O3+ 1 167.0703 0.69
176.1074 C11H14NO+ 1 176.107 2.27
183.0653 C9H11O4+ 1 183.0652 0.62
190.1228 C12H16NO+ 1 190.1226 0.6
199.0956 C10H15O4+ 1 199.0965 -4.65
202.1225 C13H16NO+ 1 202.1226 -0.92
204.1016 C12H14NO2+ 1 204.1019 -1.69
209.1169 C12H17O3+ 1 209.1172 -1.32
218.1176 C13H16NO2+ 1 218.1176 0.42
220.1334 C13H18NO2+ 1 220.1332 0.9
244.1334 C15H18NO2+ 1 244.1332 0.7
278.1389 C15H20NO4+ 1 278.1387 0.8
288.1595 C17H22NO3+ 1 288.1594 0.29
304.1551 C17H22NO4+ 1 304.1543 2.54
338.1607 C17H24NO6+ 1 338.1598 2.51
366.1549 C18H24NO7+ 1 366.1547 0.53
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
67.0541 3006 26
79.0542 4602.9 41
80.0494 4632.6 41
81.0574 1682.1 15
81.0701 3228.3 28
82.0651 1552.2 13
84.0448 1478.8 13
91.0542 4166.7 37
93.0574 23456.4 209
93.0699 2963.2 26
94.0652 31844 285
95.0492 1600.6 14
95.073 17882 160
98.0599 4625.6 41
106.0652 7442.6 66
107.0731 4449 39
108.0808 15597.8 139
109.0648 4013.7 35
109.0887 3621.5 32
112.0757 10597.4 94
118.0652 72823.1 651
119.073 88728.5 794
120.0808 68589.6 613
121.0646 1860.9 16
121.0886 7261.2 64
122.0964 13408.6 120
123.0441 3221.2 28
123.0807 1352.3 12
124.0756 3184.8 28
125.0597 3188.6 28
126.0912 1612.4 14
136.0757 85548 765
137.0595 2158.3 19
137.0836 14311.4 128
138.0676 1309.8 11
138.0914 18826.2 168
139.0752 5046.5 45
140.107 3524.4 31
141.0543 2286 20
146.0969 2545 22
148.1119 2072.9 18
149.0598 2989 26
151.0391 1845.5 16
151.0755 1636.2 14
152.0703 1743 15
154.0863 24311.1 217
160.1126 1281 11
162.0917 2432.7 21
164.107 14194.4 127
165.0547 7455.1 66
167.0704 1808.6 16
176.1074 1538.2 13
183.0653 4689 41
190.1228 5956.2 53
199.0956 1491.5 13
202.1225 1445.2 12
204.1016 1506.4 13
209.1169 1692.5 15
218.1176 8476.7 75
220.1334 3414.9 30
244.1334 2633.3 23
278.1389 6935.4 62
288.1595 3791.7 33
304.1551 1635.3 14
338.1607 2380.2 21
366.1549 111610.6 999
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