ACCESSION: MSBNK-NaToxAq-NA003425
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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: splash10-0006-9800000000-a3d32b7009f5f258341d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.3
65.0385 C5H5+ 1 65.0386 -0.85
66.0464 C5H6+ 1 66.0464 -0.13
67.0417 C4H5N+ 1 67.0417 0.03
67.0543 C5H7+ 1 67.0542 0.44
68.0495 C4H6N+ 1 68.0495 0.7
69.0335 C4H5O+ 1 69.0335 0.22
77.0386 C6H5+ 1 77.0386 -0.08
78.0339 C5H4N+ 1 78.0338 1.58
79.0543 C6H7+ 1 79.0542 0.62
80.0495 C5H6N+ 1 80.0495 0.7
81.0335 C5H5O+ 1 81.0335 0.33
81.0575 C5H7N+ 1 81.0573 2.05
81.0699 C6H9+ 1 81.0699 0.41
82.0653 C5H8N+ 1 82.0651 1.69
83.0127 C4H3O2+ 1 83.0128 -0.14
83.0491 C5H7O+ 1 83.0491 -0.62
84.0446 C4H6NO+ 1 84.0444 2.18
91.0543 C7H7+ 1 91.0542 0.47
92.0495 C6H6N+ 1 92.0495 0.71
93.0574 C6H7N+ 1 93.0573 0.61
93.0699 C7H9+ 1 93.0699 0.74
94.0652 C6H8N+ 1 94.0651 0.43
95.0492 C6H7O+ 1 95.0491 0.65
95.0729 C6H9N+ 1 95.073 -0.22
95.0856 C7H11+ 1 95.0855 0.79
96.0447 C5H6NO+ 1 96.0444 2.9
97.0649 C6H9O+ 1 97.0648 0.72
98.0601 C5H8NO+ 1 98.06 0.84
103.0541 C8H7+ 1 103.0542 -1.14
105.0698 C8H9+ 1 105.0699 -1.11
106.0652 C7H8N+ 1 106.0651 0.59
107.0491 C7H7O+ 1 107.0491 -0.07
107.0729 C7H9N+ 1 107.073 -0.19
107.0851 C8H11+ 1 107.0855 -4.28
108.0445 C6H6NO+ 1 108.0444 1.17
108.0808 C7H10N+ 1 108.0808 0.38
109.0649 C7H9O+ 1 109.0648 0.93
109.0887 C7H11N+ 1 109.0886 1.23
110.0599 C6H8NO+ 1 110.06 -1.47
111.0442 C6H7O2+ 1 111.0441 1.42
112.076 C6H10NO+ 1 112.0757 3.2
117.0573 C8H7N+ 1 117.0573 0.09
118.0652 C8H8N+ 1 118.0651 0.35
119.073 C8H9N+ 1 119.073 0.55
120.0808 C8H10N+ 1 120.0808 0.37
121.0649 C8H9O+ 1 121.0648 0.99
122.0965 C8H12N+ 1 122.0964 0.69
123.0441 C7H7O2+ 1 123.0441 0.57
123.0804 C8H11O+ 1 123.0804 -0.68
124.0758 C7H10NO+ 1 124.0757 0.65
125.0598 C7H9O2+ 1 125.0597 1
130.0652 C9H8N+ 1 130.0651 0.45
131.073 C9H9N+ 1 131.073 0.33
132.0809 C9H10N+ 1 132.0808 0.91
134.0606 C8H8NO+ 1 134.06 3.82
134.0965 C9H12N+ 1 134.0964 0.91
136.0758 C8H10NO+ 1 136.0757 0.51
138.0914 C8H12NO+ 1 138.0913 0.61
139.0753 C8H11O2+ 1 139.0754 -0.12
144.0801 C10H10N+ 1 144.0808 -4.4
146.0965 C10H12N+ 1 146.0964 0.56
158.0962 C11H12N+ 1 158.0964 -1.32
160.1126 C11H14N+ 1 160.1121 3.26
164.1073 C10H14NO+ 1 164.107 1.63
172.1127 C12H14N+ 1 172.1121 3.41
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0385 3973.9 19
65.0385 2091.9 10
66.0464 2915.6 14
67.0417 3459.8 16
67.0543 10872.1 53
68.0495 2169.4 10
69.0335 1530 7
77.0386 4397.3 21
78.0339 1404.3 6
79.0543 13558.5 66
80.0495 34255.4 167
81.0335 4469.7 21
81.0575 4925.8 24
81.0699 7124.6 34
82.0653 3146.9 15
83.0127 1823.4 8
83.0491 4083.5 20
84.0446 1972.7 9
91.0543 18904.7 92
92.0495 6581.1 32
93.0574 65702.6 321
93.0699 4895.2 23
94.0652 203856.4 999
95.0492 5666.6 27
95.0729 6454.8 31
95.0856 2356.8 11
96.0447 1775.4 8
97.0649 1778.2 8
98.0601 4334.6 21
103.0541 1852.4 9
105.0698 2990.2 14
106.0652 16714.3 81
107.0491 2378.1 11
107.0729 5427.2 26
107.0851 857.3 4
108.0445 2302.1 11
108.0808 28548.9 139
109.0649 11212 54
109.0887 1727.6 8
110.0599 2116.3 10
111.0442 2583.9 12
112.076 1663.2 8
117.0573 10685.3 52
118.0652 95930.2 470
119.073 36069.5 176
120.0808 69596.8 341
121.0649 1935.5 9
122.0965 4484.1 21
123.0441 2961.2 14
123.0804 1709.4 8
124.0758 1385 6
125.0598 2441.5 11
130.0652 1959.7 9
131.073 1531.7 7
132.0809 3841.8 18
134.0606 1357.3 6
134.0965 2281.9 11
136.0758 64755.1 317
138.0914 4280.1 20
139.0753 2838.8 13
144.0801 2387.9 11
146.0965 3188.6 15
158.0962 2271.1 11
160.1126 1131.1 5
164.1073 3578.9 17
172.1127 1089.5 5
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