ACCESSION: MSBNK-NaToxAq-NA002848
RECORD_TITLE: Erucifoline; 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 2300
CH$NAME: Erucifoline
CH$NAME: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
CH$IUPAC: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+/m1/s1
CH$LINK: CHEBI
136462
CH$LINK: PUBCHEM
CID:76308652
CH$LINK: INCHIKEY
NOQVBHHOUTTZGE-LUZNJDLOSA-N
CH$LINK: CHEMSPIDER
31146617
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.960 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1598
MS$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: splash10-0fkl-4902000000-4928025c259fbfe0b8f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.16
68.0494 C4H6N+ 1 68.0495 -1.63
77.0386 C6H5+ 1 77.0386 0.13
79.0542 C6H7+ 1 79.0542 -0.55
80.0495 C5H6N+ 1 80.0495 -0.03
81.0699 C6H9+ 1 81.0699 -0.07
82.0652 C5H8N+ 1 82.0651 0.32
83.0492 C5H7O+ 1 83.0491 0.56
91.0542 C7H7+ 1 91.0542 -0.02
92.0494 C6H6N+ 1 92.0495 -0.84
93.0699 C7H9+ 1 93.0699 -0.14
94.0651 C6H8N+ 1 94.0651 -0.03
95.0491 C6H7O+ 1 95.0491 -0.39
95.0732 C6H9N+ 1 95.073 2.12
95.0856 C7H11+ 1 95.0855 0.89
96.0807 C6H10N+ 1 96.0808 -0.37
97.0647 C6H9O+ 1 97.0648 -0.56
103.0541 C8H7+ 1 103.0542 -1.04
106.0648 C7H8N+ 1 106.0651 -2.77
108.0807 C7H10N+ 1 108.0808 -0.45
109.0648 C7H9O+ 1 109.0648 0.17
110.0602 C6H8NO+ 1 110.06 1.3
110.0963 C7H12N+ 1 110.0964 -0.72
111.044 C6H7O2+ 1 111.0441 -0.24
118.0651 C8H8N+ 1 118.0651 0.07
119.073 C8H9N+ 1 119.073 0.52
120.0808 C8H10N+ 1 120.0808 -0.18
121.0648 C8H9O+ 1 121.0648 -0.13
121.0886 C8H11N+ 1 121.0886 0.33
122.0964 C8H12N+ 1 122.0964 -0.3
123.044 C7H7O2+ 1 123.0441 -0.05
125.0596 C7H9O2+ 1 125.0597 -0.78
136.0755 C8H10NO+ 1 136.0757 -1.37
136.1121 C9H14N+ 1 136.1121 0.13
137.0601 C8H9O2+ 1 137.0597 3.13
138.0913 C8H12NO+ 1 138.0913 -0.14
139.0754 C8H11O2+ 1 139.0754 0.45
140.1069 C8H14NO+ 1 140.107 -0.59
141.0546 C7H9O3+ 1 141.0546 -0.27
146.0962 C10H12N+ 1 146.0964 -1.73
149.0601 C9H9O2+ 1 149.0597 2.57
156.1019 C8H14NO2+ 1 156.1019 -0.23
164.1068 C10H14NO+ 1 164.107 -1.06
165.0544 C9H9O3+ 1 165.0546 -1.61
182.1176 C10H16NO2+ 1 182.1176 0.28
220.1333 C13H18NO2+ 1 220.1332 0.27
322.165 C17H24NO5+ 1 322.1649 0.28
350.1598 C18H24NO6+ 1 350.1598 -0.16
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
67.0541 7734.6 90
68.0494 4907.3 57
77.0386 2830.4 33
79.0542 6150.5 72
80.0495 7828.5 91
81.0699 2901.2 34
82.0652 8643 101
83.0492 1659.7 19
91.0542 10366 121
92.0494 1307.4 15
93.0699 19781.6 232
94.0651 24518.2 287
95.0491 3067.9 35
95.0732 2329.9 27
95.0856 1360.6 15
96.0807 19391.4 227
97.0647 1860.3 21
103.0541 6232.9 73
106.0648 3451.6 40
108.0807 6675.9 78
109.0648 6139.7 72
110.0602 2693.2 31
110.0963 8160.1 95
111.044 5247.5 61
118.0651 7479.4 87
119.073 2219 26
120.0808 85143 999
121.0648 3582 42
121.0886 6786.8 79
122.0964 11552.7 135
123.044 4254.2 49
125.0596 4119 48
136.0755 2718.9 31
136.1121 1942.4 22
137.0601 1807.4 21
138.0913 71844.9 842
139.0754 1556.5 18
140.1069 1426.1 16
141.0546 5754.2 67
146.0962 2046.7 24
149.0601 1289.7 15
156.1019 1608.8 18
164.1068 12942.9 151
165.0544 3670.9 43
182.1176 1964.3 23
220.1333 6126.4 71
322.165 7179.4 84
350.1598 71102.5 834
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