ACCESSION: MSBNK-NaToxAq-NA002679
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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 45% (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-1904000000-a5537e21bf3dbd5c8ce4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.36
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.54
81.0577 C5H7N+ 1 81.0573 4.86
81.0698 C6H9+ 1 81.0699 -0.54
82.065 C5H8N+ 1 82.0651 -0.98
84.0442 C4H6NO+ 1 84.0444 -1.97
91.0543 C7H7+ 1 91.0542 0.4
93.0573 C6H7N+ 1 93.0573 -0.03
93.0698 C7H9+ 1 93.0699 -0.8
94.0651 C6H8N+ 1 94.0651 -0.03
95.0492 C6H7O+ 1 95.0491 0.18
95.073 C6H9N+ 1 95.073 0.11
98.06 C5H8NO+ 1 98.06 -0.15
106.0651 C7H8N+ 1 106.0651 -0.04
107.0728 C7H9N+ 1 107.073 -1.25
108.0808 C7H10N+ 1 108.0808 -0.03
109.0648 C7H9O+ 1 109.0648 0.17
109.0886 C7H11N+ 1 109.0886 0.18
110.0599 C6H8NO+ 1 110.06 -1.61
112.0757 C6H10NO+ 1 112.0757 -0.14
118.0651 C8H8N+ 1 118.0651 0.13
119.073 C8H9N+ 1 119.073 0.07
120.0808 C8H10N+ 1 120.0808 0.01
121.0646 C8H9O+ 1 121.0648 -1.51
121.0887 C8H11N+ 1 121.0886 0.52
122.0964 C8H12N+ 1 122.0964 0.14
123.0442 C7H7O2+ 1 123.0441 0.94
123.1042 C8H13N+ 1 123.1043 -0.72
124.0756 C7H10NO+ 1 124.0757 -1.02
125.0596 C7H9O2+ 1 125.0597 -0.66
126.0912 C7H12NO+ 1 126.0913 -1.12
136.0757 C8H10NO+ 1 136.0757 -0.03
137.0595 C8H9O2+ 1 137.0597 -1.21
137.0835 C8H11NO+ 1 137.0835 -0.36
138.0676 C8H10O2+ 1 138.0675 0.23
138.0913 C8H12NO+ 1 138.0913 -0.36
139.0754 C8H11O2+ 1 139.0754 0.01
140.1071 C8H14NO+ 1 140.107 0.83
141.055 C7H9O3+ 1 141.0546 2.43
146.0963 C10H12N+ 1 146.0964 -1
148.112 C10H14N+ 1 148.1121 -0.39
149.0599 C9H9O2+ 1 149.0597 1.34
151.0389 C8H7O3+ 1 151.039 -0.76
152.0705 C8H10NO2+ 1 152.0706 -0.4
154.0863 C8H12NO2+ 1 154.0863 0.18
162.0915 C10H12NO+ 1 162.0913 0.91
164.1071 C10H14NO+ 1 164.107 0.43
165.0546 C9H9O3+ 1 165.0546 -0.04
167.0702 C9H11O3+ 1 167.0703 -0.49
176.1067 C11H14NO+ 1 176.107 -1.46
183.065 C9H11O4+ 1 183.0652 -0.88
190.1226 C12H16NO+ 1 190.1226 -0.29
204.1016 C12H14NO2+ 1 204.1019 -1.54
209.1174 C12H17O3+ 1 209.1172 1.08
218.1177 C13H16NO2+ 1 218.1176 0.56
220.1335 C13H18NO2+ 1 220.1332 1.18
244.1333 C15H18NO2+ 1 244.1332 0.2
260.1269 C15H18NO3+ 1 260.1281 -4.64
262.1436 C15H20NO3+ 1 262.1438 -0.63
276.1225 C15H18NO4+ 1 276.123 -1.98
278.1386 C15H20NO4+ 1 278.1387 -0.41
286.144 C17H20NO3+ 1 286.1438 0.92
288.1594 C17H22NO3+ 1 288.1594 0.08
290.1386 C16H20NO4+ 1 290.1387 -0.29
304.1552 C17H22NO4+ 1 304.1543 2.94
338.1599 C17H24NO6+ 1 338.1598 0.34
366.1547 C18H24NO7+ 1 366.1547 0.03
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
67.0542 1627.3 5
79.0543 2200.3 8
80.0495 4077.8 14
81.0577 1018.7 3
81.0698 2846.8 10
82.065 3350.6 12
84.0442 1460.3 5
91.0543 2712.4 9
93.0573 14398.2 52
93.0698 1756.6 6
94.0651 21960.2 80
95.0492 1849.7 6
95.073 19930.5 72
98.06 2678.7 9
106.0651 7325 26
107.0728 3626 13
108.0808 13064.7 47
109.0648 3372.8 12
109.0886 3364.6 12
110.0599 2007.1 7
112.0757 7135 26
118.0651 76591.8 279
119.073 92980 339
120.0808 70177.1 255
121.0646 2015.1 7
121.0887 9084.5 33
122.0964 14145.2 51
123.0442 3287 11
123.1042 1542.3 5
124.0756 2254.7 8
125.0596 2889.8 10
126.0912 1662.3 6
136.0757 80282.2 292
137.0595 2731.5 9
137.0835 18395.5 67
138.0676 2978 10
138.0913 17894.6 65
139.0754 4200.3 15
140.1071 4755.3 17
141.055 1336.8 4
146.0963 1719.9 6
148.112 2128.9 7
149.0599 1956.3 7
151.0389 2028 7
152.0705 1460.7 5
154.0863 31682.4 115
162.0915 2317.7 8
164.1071 14515.9 52
165.0546 9495.4 34
167.0702 2773 10
176.1067 1598.6 5
183.065 5503.3 20
190.1226 5791.7 21
204.1016 1669.6 6
209.1174 1282.7 4
218.1177 11354.1 41
220.1335 4759.4 17
244.1333 3331.1 12
260.1269 1506.9 5
262.1436 1545.8 5
276.1225 1761.6 6
278.1386 7468.1 27
286.144 1427.5 5
288.1594 5183.7 18
290.1386 1778.1 6
304.1552 2834.2 10
338.1599 4400.4 16
366.1547 273855.5 999
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