ACCESSION: MSBNK-NaToxAq-NA003062
RECORD_TITLE: Erucifoline N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-00kf-5900000000-a69fb9ff61cadece446a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.41
67.0415 C4H5N+ 1 67.0417 -2.07
67.0542 C5H7+ 1 67.0542 -0.97
68.0495 C4H6N+ 1 68.0495 0.22
69.0334 C4H5O+ 1 69.0335 -1.35
70.0651 C4H8N+ 1 70.0651 -0.76
77.0387 C6H5+ 1 77.0386 1.26
79.0543 C6H7+ 1 79.0542 0.89
80.0496 C5H6N+ 1 80.0495 0.98
81.0334 C5H5O+ 1 81.0335 -0.88
81.0574 C5H7N+ 1 81.0573 0.65
81.0699 C6H9+ 1 81.0699 -0.05
82.0652 C5H8N+ 1 82.0651 0.69
83.0492 C5H7O+ 1 83.0491 0.25
84.0443 C4H6NO+ 1 84.0444 -1.03
91.0543 C7H7+ 1 91.0542 0.7
92.0496 C6H6N+ 1 92.0495 1.46
93.0573 C6H7N+ 1 93.0573 0.36
93.07 C7H9+ 1 93.0699 1.64
94.0651 C6H8N+ 1 94.0651 0.01
95.0493 C6H7O+ 1 95.0491 1.18
95.0729 C6H9N+ 1 95.073 -0.81
95.0853 C7H11+ 1 95.0855 -1.88
96.0444 C5H6NO+ 1 96.0444 0.56
97.0647 C6H9O+ 1 97.0648 -0.81
98.0601 C5H8NO+ 1 98.06 0.24
103.054 C8H7+ 1 103.0542 -2.39
105.0697 C8H9+ 1 105.0699 -1.46
106.0651 C7H8N+ 1 106.0651 -0.12
107.0491 C7H7O+ 1 107.0491 -0.06
107.0728 C7H9N+ 1 107.073 -1.33
108.0808 C7H10N+ 1 108.0808 0.32
109.0517 C6H7NO+ 1 109.0522 -4.43
109.0648 C7H9O+ 1 109.0648 -0.26
109.0887 C7H11N+ 1 109.0886 0.6
110.0599 C6H8NO+ 1 110.06 -1.47
111.0441 C6H7O2+ 1 111.0441 0.67
112.0755 C6H10NO+ 1 112.0757 -1.49
117.0573 C8H7N+ 1 117.0573 -0.03
118.0651 C8H8N+ 1 118.0651 0.18
119.073 C8H9N+ 1 119.073 0.32
120.0808 C8H10N+ 1 120.0808 0.01
121.0647 C8H9O+ 1 121.0648 -0.94
121.089 C8H11N+ 1 121.0886 3.1
122.0603 C7H8NO+ 1 122.06 1.72
122.0965 C8H12N+ 1 122.0964 0.28
123.0441 C7H7O2+ 1 123.0441 0.65
123.0676 C7H9NO+ 1 123.0679 -2.01
123.0804 C8H11O+ 1 123.0804 -0.23
124.0754 C7H10NO+ 1 124.0757 -2.66
125.0598 C7H9O2+ 1 125.0597 0.77
130.065 C9H8N+ 1 130.0651 -1.32
132.0812 C9H10N+ 1 132.0808 2.98
134.0965 C9H12N+ 1 134.0964 0.55
136.0757 C8H10NO+ 1 136.0757 0.04
137.0596 C8H9O2+ 1 137.0597 -0.47
137.0836 C8H11NO+ 1 137.0835 0.93
138.0913 C8H12NO+ 1 138.0913 -0.29
139.0394 C7H7O3+ 1 139.039 2.77
139.0753 C8H11O2+ 1 139.0754 -0.37
141.0546 C7H9O3+ 1 141.0546 0.12
144.0808 C10H10N+ 1 144.0808 0.45
146.0964 C10H12N+ 1 146.0964 -0.2
149.0595 C9H9O2+ 1 149.0597 -1.25
151.0752 C9H11O2+ 1 151.0754 -0.95
154.0861 C8H12NO2+ 1 154.0863 -0.83
160.112 C11H14N+ 1 160.1121 -0.76
162.0919 C10H12NO+ 1 162.0913 3.44
164.1071 C10H14NO+ 1 164.107 0.51
165.054 C9H9O3+ 1 165.0546 -4.03
176.1076 C11H14NO+ 1 176.107 3.43
190.1228 C12H16NO+ 1 190.1226 1.07
199.0962 C10H15O4+ 1 199.0965 -1.46
209.1172 C12H17O3+ 1 209.1172 -0.22
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0385 2648.8 18
67.0415 1319.7 9
67.0542 7228 51
68.0495 2513.1 18
69.0334 1736 12
70.0651 1142.1 8
77.0387 1662.2 11
79.0543 8864.2 63
80.0496 14267.9 102
81.0334 2374.6 17
81.0574 4245.1 30
81.0699 7456.1 53
82.0652 2542.1 18
83.0492 3391.6 24
84.0443 2558.3 18
91.0543 11957.3 85
92.0496 1310.2 9
93.0573 59729 427
93.07 3339.3 23
94.0651 139418.3 999
95.0493 5108.1 36
95.0729 8421.5 60
95.0853 1638 11
96.0444 2297 16
97.0647 2470 17
98.0601 6408.5 45
103.054 1850.6 13
105.0697 2976.4 21
106.0651 12467.1 89
107.0491 1532.1 10
107.0728 3820.2 27
108.0808 26440.3 189
109.0517 1192.6 8
109.0648 11202.3 80
109.0887 2925.9 20
110.0599 2860.9 20
111.0441 3344.1 23
112.0755 4790.6 34
117.0573 4274.4 30
118.0651 78141 559
119.073 56742.8 406
120.0808 72877.1 522
121.0647 3472.1 24
121.089 1236.9 8
122.0603 1667.7 11
122.0965 8538.8 61
123.0441 4904.1 35
123.0676 1117.7 8
123.0804 3105.3 22
124.0754 1463.4 10
125.0598 3515.7 25
130.065 1439.8 10
132.0812 2878.7 20
134.0965 1606.2 11
136.0757 92626.4 663
137.0596 2088.8 14
137.0836 2682.3 19
138.0913 8282.4 59
139.0394 1252.2 8
139.0753 7443.5 53
141.0546 2169.7 15
144.0808 2607.1 18
146.0964 4199.6 30
149.0595 1847.6 13
151.0752 2285.7 16
154.0861 3275 23
160.112 1498.5 10
162.0919 1457.1 10
164.1071 8355.5 59
165.054 953.7 6
176.1076 1462.3 10
190.1228 2411 17
199.0962 1842 13
209.1172 2354.3 16
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