ACCESSION: MSBNK-NaToxAq-NA003424
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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: splash10-00kf-8900000000-6f9127a12e8d9bc2ff69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.37
65.0386 C5H5+ 1 65.0386 0.79
66.0463 C5H6+ 1 66.0464 -1.06
67.0416 C4H5N+ 1 67.0417 -0.54
67.0542 C5H7+ 1 67.0542 0.21
68.0494 C4H6N+ 1 68.0495 -0.42
77.0387 C6H5+ 1 77.0386 1.3
78.0341 C5H4N+ 1 78.0338 3.64
79.0543 C6H7+ 1 79.0542 0.71
80.0495 C5H6N+ 1 80.0495 0.6
81.0335 C5H5O+ 1 81.0335 0.62
81.0573 C5H7N+ 1 81.0573 0.26
81.0699 C6H9+ 1 81.0699 0.6
82.0651 C5H8N+ 1 82.0651 -0.91
83.0129 C4H3O2+ 1 83.0128 2.15
83.0491 C5H7O+ 1 83.0491 -0.16
84.0445 C4H6NO+ 1 84.0444 1.27
91.0543 C7H7+ 1 91.0542 0.38
92.0495 C6H6N+ 1 92.0495 -0.03
93.0574 C6H7N+ 1 93.0573 0.61
93.0699 C7H9+ 1 93.0699 0.74
94.0652 C6H8N+ 1 94.0651 0.35
95.0492 C6H7O+ 1 95.0491 0.57
95.073 C6H9N+ 1 95.073 0.18
95.0856 C7H11+ 1 95.0855 1.28
96.0445 C5H6NO+ 1 96.0444 1.15
97.0648 C6H9O+ 1 97.0648 0.41
98.0601 C5H8NO+ 1 98.06 0.6
103.054 C8H7+ 1 103.0542 -2.18
105.0699 C8H9+ 1 105.0699 0.34
106.0652 C7H8N+ 1 106.0651 0.44
107.0492 C7H7O+ 1 107.0491 0.22
107.0731 C7H9N+ 1 107.073 1.09
107.0856 C8H11+ 1 107.0855 0.71
108.0444 C6H6NO+ 1 108.0444 -0.24
108.0808 C7H10N+ 1 108.0808 0.59
109.0648 C7H9O+ 1 109.0648 0.16
109.0886 C7H11N+ 1 109.0886 -0.17
110.0601 C6H8NO+ 1 110.06 0.54
111.044 C6H7O2+ 1 111.0441 -0.09
112.0756 C6H10NO+ 1 112.0757 -0.75
117.0574 C8H7N+ 1 117.0573 0.48
118.0652 C8H8N+ 1 118.0651 0.42
119.073 C8H9N+ 1 119.073 0.49
120.0808 C8H10N+ 1 120.0808 0.37
121.0648 C8H9O+ 1 121.0648 0.48
122.0965 C8H12N+ 1 122.0964 0.88
123.0442 C7H7O2+ 1 123.0441 1.56
123.0806 C8H11O+ 1 123.0804 1.55
124.0757 C7H10NO+ 1 124.0757 -0.03
125.0598 C7H9O2+ 1 125.0597 0.81
130.0655 C9H8N+ 1 130.0651 2.68
131.0728 C9H9N+ 1 131.073 -1.53
132.0808 C9H10N+ 1 132.0808 0.1
134.0596 C8H8NO+ 1 134.06 -3.13
134.0963 C9H12N+ 1 134.0964 -1.03
136.0758 C8H10NO+ 1 136.0757 0.51
138.0913 C8H12NO+ 1 138.0913 -0.27
139.0754 C8H11O2+ 1 139.0754 0.64
144.0809 C10H10N+ 1 144.0808 0.9
146.0966 C10H12N+ 1 146.0964 0.87
158.0966 C11H12N+ 1 158.0964 1.09
160.1125 C11H14N+ 1 160.1121 2.78
164.1071 C10H14NO+ 1 164.107 0.8
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0385 4917.6 19
65.0386 2343.1 9
66.0463 2653 10
67.0416 3790.9 15
67.0542 12232.3 49
68.0494 2850.1 11
77.0387 4464.4 18
78.0341 1804.2 7
79.0543 15434.9 62
80.0495 36222.4 146
81.0335 4430.3 17
81.0573 5786.2 23
81.0699 9815 39
82.0651 4193.3 16
83.0129 1345.3 5
83.0491 5361.6 21
84.0445 3426.7 13
91.0543 19597.6 79
92.0495 6170.6 24
93.0574 84717.6 342
93.0699 6899.7 27
94.0652 247218.4 999
95.0492 6590.7 26
95.073 8196.9 33
95.0856 2930.2 11
96.0445 3071.3 12
97.0648 3546.3 14
98.0601 5085.8 20
103.054 2149.7 8
105.0699 4605.6 18
106.0652 20352.2 82
107.0492 3444.9 13
107.0731 5659.3 22
107.0856 1422.3 5
108.0444 3305.1 13
108.0808 40001.5 161
109.0648 18691.6 75
109.0886 3126.8 12
110.0601 3823.7 15
111.044 5210.5 21
112.0756 3806.6 15
117.0574 11617.9 46
118.0652 120185 485
119.073 57205.7 231
120.0808 89684.7 362
121.0648 3535.8 14
122.0965 5454.9 22
123.0442 4439.7 17
123.0806 2791.6 11
124.0757 2013.8 8
125.0598 3740.3 15
130.0655 1673 6
131.0728 3253.7 13
132.0808 4720.8 19
134.0596 1869.3 7
134.0963 2072.9 8
136.0758 100060.5 404
138.0913 5419.5 21
139.0754 5185.3 20
144.0809 2805.4 11
146.0966 4684.3 18
158.0966 1836 7
160.1125 1984.5 8
164.1071 4153.4 16
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