ACCESSION: MSBNK-NaToxAq-NA002681
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-014r-2900000000-8e1a1b0ef413a498311d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.21
79.0543 C6H7+ 1 79.0542 1.19
80.0495 C5H6N+ 1 80.0495 0.54
81.0698 C6H9+ 1 81.0699 -1.39
82.0651 C5H8N+ 1 82.0651 -0.88
91.0542 C7H7+ 1 91.0542 -0.1
93.0573 C6H7N+ 1 93.0573 -0.27
93.0701 C7H9+ 1 93.0699 2.56
94.0651 C6H8N+ 1 94.0651 -0.44
95.0491 C6H7O+ 1 95.0491 -0.79
95.0729 C6H9N+ 1 95.073 -0.45
98.06 C5H8NO+ 1 98.06 0.08
106.0651 C7H8N+ 1 106.0651 -0.61
107.0728 C7H9N+ 1 107.073 -1.46
108.0807 C7H10N+ 1 108.0808 -0.45
109.0647 C7H9O+ 1 109.0648 -0.53
109.0885 C7H11N+ 1 109.0886 -1.08
110.06 C6H8NO+ 1 110.06 -0.5
112.0755 C6H10NO+ 1 112.0757 -1.44
118.0651 C8H8N+ 1 118.0651 -0.39
119.0729 C8H9N+ 1 119.073 -0.44
120.0807 C8H10N+ 1 120.0808 -0.56
121.065 C8H9O+ 1 121.0648 1.64
121.0884 C8H11N+ 1 121.0886 -2
122.0963 C8H12N+ 1 122.0964 -1.05
123.0439 C7H7O2+ 1 123.0441 -0.92
123.08 C8H11O+ 1 123.0804 -3.84
124.0759 C7H10NO+ 1 124.0757 1.5
125.0591 C7H9O2+ 1 125.0597 -4.62
136.0756 C8H10NO+ 1 136.0757 -0.59
137.0597 C8H9O2+ 1 137.0597 0.24
137.0835 C8H11NO+ 1 137.0835 -0.47
138.0913 C8H12NO+ 1 138.0913 -0.03
139.0752 C8H11O2+ 1 139.0754 -1.31
140.107 C8H14NO+ 1 140.107 0.07
141.0544 C7H9O3+ 1 141.0546 -1.35
146.0963 C10H12N+ 1 146.0964 -0.9
148.1118 C10H14N+ 1 148.1121 -1.83
149.0597 C9H9O2+ 1 149.0597 0.01
151.0755 C9H11O2+ 1 151.0754 1
154.0862 C8H12NO2+ 1 154.0863 -0.31
162.091 C10H12NO+ 1 162.0913 -2.1
164.1069 C10H14NO+ 1 164.107 -0.41
165.0544 C9H9O3+ 1 165.0546 -1.61
167.0699 C9H11O3+ 1 167.0703 -2.05
183.0652 C9H11O4+ 1 183.0652 -0.05
190.1227 C12H16NO+ 1 190.1226 0.19
199.0964 C10H15O4+ 1 199.0965 -0.28
202.1225 C13H16NO+ 1 202.1226 -0.77
204.1016 C12H14NO2+ 1 204.1019 -1.54
209.1168 C12H17O3+ 1 209.1172 -1.84
218.1172 C13H16NO2+ 1 218.1176 -1.47
220.1332 C13H18NO2+ 1 220.1332 0.07
244.134 C15H18NO2+ 1 244.1332 3.2
278.1383 C15H20NO4+ 1 278.1387 -1.29
366.1546 C18H24NO7+ 1 366.1547 -0.22
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
67.054 2397.2 30
79.0543 3513.1 44
80.0495 4882.7 62
81.0698 3314.2 42
82.0651 2075 26
91.0542 3964.1 50
93.0573 24058.1 307
93.0701 1928.1 24
94.0651 36704.6 469
95.0491 2018.4 25
95.0729 12397.9 158
98.06 4544.6 58
106.0651 8162.3 104
107.0728 2498.7 31
108.0807 13620.6 174
109.0647 4282.2 54
109.0885 3048.3 38
110.06 2102.9 26
112.0755 7004.5 89
118.0651 60617.9 775
119.0729 73790.5 943
120.0807 57730.6 738
121.065 2024.6 25
121.0884 4288.9 54
122.0963 11891.8 152
123.0439 4076.7 52
123.08 1491.6 19
124.0759 1760.2 22
125.0591 1536.9 19
136.0756 78092.1 999
137.0597 2422.7 30
137.0835 10466.1 133
138.0913 16365.1 209
139.0752 4892.7 62
140.107 2018.8 25
141.0544 1620.5 20
146.0963 1991.7 25
148.1118 1383.1 17
149.0597 2237 28
151.0755 1407.3 18
154.0862 17204 220
162.091 1458.8 18
164.1069 12932 165
165.0544 6036.5 77
167.0699 1211.7 15
183.0652 3264.9 41
190.1227 5626.9 71
199.0964 2200.7 28
202.1225 1083.4 13
204.1016 1503.2 19
209.1168 3565.5 45
218.1172 5206.3 66
220.1332 3281.7 41
244.134 1647.4 21
278.1383 4331.4 55
366.1546 34059.6 435
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