ACCESSION: MSBNK-NaToxAq-NA003061
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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$CHROMATOGRAPHY: RETENTION_TIME 1.120 min
AC$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: splash10-00ko-4900000000-5c9281dc711aebf8d547
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.77
67.0417 C4H5N+ 1 67.0417 0.21
67.0542 C5H7+ 1 67.0542 -1.08
68.0494 C4H6N+ 1 68.0495 -0.45
70.065 C4H8N+ 1 70.0651 -2.39
77.0388 C6H5+ 1 77.0386 2.85
79.0542 C6H7+ 1 79.0542 0.21
80.0495 C5H6N+ 1 80.0495 0.31
81.0335 C5H5O+ 1 81.0335 0.16
81.0573 C5H7N+ 1 81.0573 0.08
81.0699 C6H9+ 1 81.0699 0.24
82.0653 C5H8N+ 1 82.0651 1.9
83.0492 C5H7O+ 1 83.0491 0.25
84.0445 C4H6NO+ 1 84.0444 1.15
91.0543 C7H7+ 1 91.0542 0.37
92.0496 C6H6N+ 1 92.0495 1.46
93.0574 C6H7N+ 1 93.0573 0.6
93.0698 C7H9+ 1 93.0699 -0.49
94.0652 C6H8N+ 1 94.0651 0.49
95.0491 C6H7O+ 1 95.0491 -0.75
95.073 C6H9N+ 1 95.073 0.32
95.0859 C7H11+ 1 95.0855 3.58
96.0444 C5H6NO+ 1 96.0444 0.56
96.0804 C6H10N+ 1 96.0808 -4.3
97.0649 C6H9O+ 1 97.0648 1.31
98.0601 C5H8NO+ 1 98.06 0.32
99.0444 C5H7O2+ 1 99.0441 3.54
105.0702 C8H9+ 1 105.0699 3.04
106.0652 C7H8N+ 1 106.0651 0.74
107.0492 C7H7O+ 1 107.0491 0.72
107.0729 C7H9N+ 1 107.073 -0.33
107.0855 C8H11+ 1 107.0855 0.07
108.0808 C7H10N+ 1 108.0808 0.46
109.0649 C7H9O+ 1 109.0648 0.93
109.0886 C7H11N+ 1 109.0886 -0.38
110.0599 C6H8NO+ 1 110.06 -1.26
111.0444 C6H7O2+ 1 111.0441 3.41
112.0758 C6H10NO+ 1 112.0757 0.62
117.0573 C8H7N+ 1 117.0573 0.04
118.0652 C8H8N+ 1 118.0651 0.37
119.073 C8H9N+ 1 119.073 0.57
120.0808 C8H10N+ 1 120.0808 0.39
121.0652 C8H9O+ 1 121.0648 3.59
121.0883 C8H11N+ 1 121.0886 -2.38
122.0965 C8H12N+ 1 122.0964 0.53
123.044 C7H7O2+ 1 123.0441 -0.28
123.0679 C7H9NO+ 1 123.0679 -0.08
123.0805 C8H11O+ 1 123.0804 0.57
124.0756 C7H10NO+ 1 124.0757 -0.39
125.0599 C7H9O2+ 1 125.0597 1.8
132.0808 C9H10N+ 1 132.0808 -0.02
134.0965 C9H12N+ 1 134.0964 0.77
135.0439 C8H7O2+ 1 135.0441 -1.38
136.0757 C8H10NO+ 1 136.0757 0.38
137.0599 C8H9O2+ 1 137.0597 1.75
137.0836 C8H11NO+ 1 137.0835 0.82
138.0913 C8H12NO+ 1 138.0913 0.04
139.0389 C7H7O3+ 1 139.039 -0.63
139.0754 C8H11O2+ 1 139.0754 0.18
141.0547 C7H9O3+ 1 141.0546 0.23
144.0811 C10H10N+ 1 144.0808 2.14
146.0966 C10H12N+ 1 146.0964 0.95
149.0599 C9H9O2+ 1 149.0597 1
151.0753 C9H11O2+ 1 151.0754 -0.44
154.0864 C8H12NO2+ 1 154.0863 0.85
160.1122 C11H14N+ 1 160.1121 0.67
162.0912 C10H12NO+ 1 162.0913 -1.08
164.1071 C10H14NO+ 1 164.107 0.7
165.0548 C9H9O3+ 1 165.0546 1.24
167.07 C9H11O3+ 1 167.0703 -1.88
172.1122 C12H14N+ 1 172.1121 0.78
176.1072 C11H14NO+ 1 176.107 1.18
183.0655 C9H11O4+ 1 183.0652 1.63
190.1227 C12H16NO+ 1 190.1226 0.19
199.0968 C10H15O4+ 1 199.0965 1.53
209.1173 C12H17O3+ 1 209.1172 0.44
218.1176 C13H16NO2+ 1 218.1176 0.29
220.1334 C13H18NO2+ 1 220.1332 0.69
232.1331 C14H18NO2+ 1 232.1332 -0.48
278.1375 C15H20NO4+ 1 278.1387 -4.42
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0385 3613.3 24
67.0417 1510.5 10
67.0542 7072.6 48
68.0494 2018.4 13
70.065 975 6
77.0388 1919.2 13
79.0542 9266.1 63
80.0495 14373.1 98
81.0335 3056.4 20
81.0573 3598.8 24
81.0699 8273.7 56
82.0653 3719.8 25
83.0492 3739.6 25
84.0445 1664.9 11
91.0543 9838.9 67
92.0496 2537.1 17
93.0574 66520 453
93.0698 5027.2 34
94.0652 146436.8 999
95.0491 4910.1 33
95.073 13836.4 94
95.0859 1575.5 10
96.0444 1913 13
96.0804 1112.2 7
97.0649 3133.4 21
98.0601 6824.3 46
99.0444 1030.4 7
105.0702 1488.1 10
106.0652 16105.3 109
107.0492 2063.7 14
107.0729 5627.6 38
107.0855 1473.3 10
108.0808 29704.5 202
109.0649 13512.2 92
109.0886 4808.3 32
110.0599 2471.7 16
111.0444 1702.2 11
112.0758 8310.4 56
117.0573 3893.7 26
118.0652 94912.6 647
119.073 81929.1 558
120.0808 91786.9 626
121.0652 3431.1 23
121.0883 2244.9 15
122.0965 11751.9 80
123.044 6202.7 42
123.0679 1603.8 10
123.0805 4109.1 28
124.0756 3321.3 22
125.0599 4141.4 28
132.0808 2711.4 18
134.0965 1770.6 12
135.0439 1041.2 7
136.0757 125211.4 854
137.0599 2570.7 17
137.0836 6088 41
138.0913 13256.9 90
139.0389 2255.5 15
139.0754 9169.5 62
141.0547 3316.6 22
144.0811 1965.3 13
146.0966 5952.8 40
149.0599 2231.5 15
151.0753 3120.9 21
154.0864 6818.9 46
160.1122 2203.7 15
162.0912 1995.5 13
164.1071 14368 98
165.0548 4965.8 33
167.07 1411.8 9
172.1122 1957 13
176.1072 1682.9 11
183.0655 2128.9 14
190.1227 5459.6 37
199.0968 3298.8 22
209.1173 4415.2 30
218.1176 2151.4 14
220.1334 1845.3 12
232.1331 1070.8 7
278.1375 1601 10
//
