ACCESSION: MSBNK-NaToxAq-NA003059
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-014u-3900000000-934eabe57fe944c28a89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.85
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 -0.17
68.0496 C4H6N+ 1 68.0495 1.23
69.0335 C4H5O+ 1 69.0335 -0.36
77.0384 C6H5+ 1 77.0386 -2.8
79.0543 C6H7+ 1 79.0542 0.6
80.0495 C5H6N+ 1 80.0495 0.79
81.0335 C5H5O+ 1 81.0335 0.63
81.0573 C5H7N+ 1 81.0573 0.37
81.0699 C6H9+ 1 81.0699 0.61
82.0652 C5H8N+ 1 82.0651 0.69
83.0492 C5H7O+ 1 83.0491 0.9
84.0446 C4H6NO+ 1 84.0444 2.05
91.0542 C7H7+ 1 91.0542 -0.13
92.0497 C6H6N+ 1 92.0495 2.54
93.0574 C6H7N+ 1 93.0573 0.6
93.07 C7H9+ 1 93.0699 1.15
94.0652 C6H8N+ 1 94.0651 0.41
95.0491 C6H7O+ 1 95.0491 -0.58
95.073 C6H9N+ 1 95.073 0.24
96.0444 C5H6NO+ 1 96.0444 0.32
96.0806 C6H10N+ 1 96.0808 -1.6
97.0648 C6H9O+ 1 97.0648 0.29
98.0601 C5H8NO+ 1 98.06 0.55
99.0444 C5H7O2+ 1 99.0441 3.77
103.0545 C8H7+ 1 103.0542 3.01
105.0699 C8H9+ 1 105.0699 0.5
106.0652 C7H8N+ 1 106.0651 0.53
107.0493 C7H7O+ 1 107.0491 1.86
107.073 C7H9N+ 1 107.073 0.88
107.0854 C8H11+ 1 107.0855 -1.28
108.0808 C7H10N+ 1 108.0808 0.32
109.0648 C7H9O+ 1 109.0648 0.44
109.0887 C7H11N+ 1 109.0886 0.53
110.0601 C6H8NO+ 1 110.06 0.33
111.0443 C6H7O2+ 1 111.0441 2.04
112.0757 C6H10NO+ 1 112.0757 0.07
117.0572 C8H7N+ 1 117.0573 -0.55
118.0652 C8H8N+ 1 118.0651 0.5
119.073 C8H9N+ 1 119.073 0.44
120.0808 C8H10N+ 1 120.0808 0.39
121.0649 C8H9O+ 1 121.0648 0.76
121.0887 C8H11N+ 1 121.0886 0.65
122.06 C7H8NO+ 1 122.06 -0.09
122.0965 C8H12N+ 1 122.0964 0.28
123.044 C7H7O2+ 1 123.0441 -0.16
123.068 C7H9NO+ 1 123.0679 1.03
123.0803 C8H11O+ 1 123.0804 -0.85
124.0757 C7H10NO+ 1 124.0757 -0.02
125.0597 C7H9O2+ 1 125.0597 0.34
126.0911 C7H12NO+ 1 126.0913 -1.64
132.081 C9H10N+ 1 132.0808 1.94
134.0605 C8H8NO+ 1 134.06 3.46
134.0964 C9H12N+ 1 134.0964 -0.25
135.0441 C8H7O2+ 1 135.0441 0.65
136.0758 C8H10NO+ 1 136.0757 0.49
137.06 C8H9O2+ 1 137.0597 2.09
137.0836 C8H11NO+ 1 137.0835 0.6
138.0914 C8H12NO+ 1 138.0913 0.15
139.0389 C7H7O3+ 1 139.039 -0.63
139.0754 C8H11O2+ 1 139.0754 -0.04
140.1071 C8H14NO+ 1 140.107 1
141.0546 C7H9O3+ 1 141.0546 -0.32
144.0809 C10H10N+ 1 144.0808 0.66
146.0964 C10H12N+ 1 146.0964 0.11
148.1122 C10H14N+ 1 148.1121 1.02
149.0597 C9H9O2+ 1 149.0597 -0.23
151.0389 C8H7O3+ 1 151.039 -0.39
151.0752 C9H11O2+ 1 151.0754 -0.95
152.0708 C8H10NO2+ 1 152.0706 1.58
154.0864 C8H12NO2+ 1 154.0863 0.65
158.0964 C11H12N+ 1 158.0964 -0.09
160.1121 C11H14N+ 1 160.1121 0
162.0914 C10H12NO+ 1 162.0913 0.62
164.1071 C10H14NO+ 1 164.107 0.79
165.0547 C9H9O3+ 1 165.0546 0.78
167.0705 C9H11O3+ 1 167.0703 1.5
172.1121 C12H14N+ 1 172.1121 -0.11
176.1074 C11H14NO+ 1 176.107 2.04
178.1221 C11H16NO+ 1 178.1226 -3.11
183.0651 C9H11O4+ 1 183.0652 -0.29
188.1064 C12H14NO+ 1 188.107 -3.14
190.0861 C11H12NO2+ 1 190.0863 -1.05
190.1225 C12H16NO+ 1 190.1226 -0.53
199.0966 C10H15O4+ 1 199.0965 0.38
204.1028 C12H14NO2+ 1 204.1019 4.17
209.1172 C12H17O3+ 1 209.1172 -0.07
216.1381 C14H18NO+ 1 216.1383 -0.66
218.1177 C13H16NO2+ 1 218.1176 0.71
220.1335 C13H18NO2+ 1 220.1332 1.25
232.1333 C14H18NO2+ 1 232.1332 0.44
244.1334 C15H18NO2+ 1 244.1332 0.78
278.1388 C15H20NO4+ 1 278.1387 0.52
366.155 C18H24NO7+ 1 366.1547 0.73
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
53.0385 3761 19
67.0417 2256.3 11
67.0542 7920.7 40
68.0496 2791.9 14
69.0335 1447.9 7
77.0384 1870.9 9
79.0543 9731 50
80.0495 15724.6 81
81.0335 1658 8
81.0573 4372.3 22
81.0699 8914.3 46
82.0652 5703.2 29
83.0492 3881.3 20
84.0446 3684.8 19
91.0542 11314.1 58
92.0497 1665.1 8
93.0574 67862.9 351
93.07 5973.9 30
94.0652 122868.1 635
95.0491 6619.2 34
95.073 27214.4 140
96.0444 3298.5 17
96.0806 1273.8 6
97.0648 3357.4 17
98.0601 12711.1 65
99.0444 1008 5
103.0545 1805.6 9
105.0699 2528.7 13
106.0652 18324.5 94
107.0493 2145.9 11
107.073 8168.9 42
107.0854 2764.9 14
108.0808 39442.2 204
109.0648 12543.4 64
109.0887 10021.3 51
110.0601 4007.8 20
111.0443 4547.7 23
112.0757 17050.2 88
117.0572 1981.1 10
118.0652 128716.2 665
119.073 137304.8 710
120.0808 127415.5 659
121.0649 5864.2 30
121.0887 8394.8 43
122.06 1307.8 6
122.0965 25000.4 129
123.044 9323.9 48
123.068 2203.1 11
123.0803 3788.9 19
124.0757 5340.3 27
125.0597 7217 37
126.0911 2892 14
132.081 2117.1 10
134.0605 2059.9 10
134.0964 3728.3 19
135.0441 1988 10
136.0758 193127.2 999
137.06 5145.3 26
137.0836 19122.8 98
138.0914 32332.4 167
139.0389 3487.1 18
139.0754 14171.9 73
140.1071 3738 19
141.0546 5209 26
144.0809 1949.5 10
146.0964 6223.8 32
148.1122 3553.1 18
149.0597 4754.1 24
151.0389 2913.4 15
151.0752 4814.3 24
152.0708 3057.5 15
154.0864 24478.1 126
158.0964 2072 10
160.1121 2005.2 10
162.0914 4677.3 24
164.1071 26868.7 138
165.0547 13602.5 70
167.0705 2240.7 11
172.1121 2706.4 13
176.1074 2668.8 13
178.1221 1868.1 9
183.0651 6959.6 36
188.1064 1222.5 6
190.0861 2505.7 12
190.1225 11416.4 59
199.0966 5528.8 28
204.1028 1884.5 9
209.1172 8729.4 45
216.1381 2538.4 13
218.1177 9514.9 49
220.1335 5261.7 27
232.1333 2350.7 12
244.1334 2875.6 14
278.1388 7982.2 41
366.155 26642.6 137
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