ACCESSION: MSBNK-NaToxAq-NA003224
RECORD_TITLE: Erucifoline; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 0.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1597
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: splash10-00du-5901000000-0da8214e8138f2528c44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3
55.0543 C4H7+ 1 55.0542 0.6
65.0385 C5H5+ 1 65.0386 -1.03
67.0542 C5H7+ 1 67.0542 -0.06
68.0494 C4H6N+ 1 68.0495 -0.45
69.0335 C4H5O+ 1 69.0335 0.64
69.0575 C4H7N+ 1 69.0573 3.21
69.0699 C5H9+ 1 69.0699 0.51
77.0386 C6H5+ 1 77.0386 0.37
79.0543 C6H7+ 1 79.0542 0.5
80.0496 C5H6N+ 1 80.0495 0.98
81.0337 C5H5O+ 1 81.0335 2.13
81.0574 C5H7N+ 1 81.0573 1.21
81.0699 C6H9+ 1 81.0699 0.71
82.0652 C5H8N+ 1 82.0651 0.51
83.0492 C5H7O+ 1 83.0491 0.62
84.0445 C4H6NO+ 1 84.0444 1.78
84.0809 C5H10N+ 1 84.0808 1.49
86.06 C4H8NO+ 1 86.06 0.04
91.0543 C7H7+ 1 91.0542 0.95
92.0496 C6H6N+ 1 92.0495 0.88
93.0699 C7H9+ 1 93.0699 0.74
94.0652 C6H8N+ 1 94.0651 0.49
95.0492 C6H7O+ 1 95.0491 0.46
95.073 C6H9N+ 1 95.073 0.64
95.0855 C7H11+ 1 95.0855 0.13
96.0808 C6H10N+ 1 96.0808 0.54
97.0649 C6H9O+ 1 97.0648 0.76
99.0443 C5H7O2+ 1 99.0441 2.38
103.0543 C8H7+ 1 103.0542 0.5
105.0572 C7H7N+ 1 105.0573 -1
105.0699 C8H9+ 1 105.0699 0.21
106.0652 C7H8N+ 1 106.0651 0.89
107.0496 C7H7O+ 1 107.0491 3.93
107.0731 C7H9N+ 1 107.073 1.45
108.0808 C7H10N+ 1 108.0808 0.46
109.0649 C7H9O+ 1 109.0648 0.65
109.0886 C7H11N+ 1 109.0886 -0.03
110.0601 C6H8NO+ 1 110.06 0.96
110.0965 C7H12N+ 1 110.0964 0.33
111.0441 C6H7O2+ 1 111.0441 0.46
111.0804 C7H11O+ 1 111.0804 0.04
113.0599 C6H9O2+ 1 113.0597 1.95
118.0652 C8H8N+ 1 118.0651 0.31
119.073 C8H9N+ 1 119.073 0.64
120.0808 C8H10N+ 1 120.0808 0.58
121.0648 C8H9O+ 1 121.0648 0.06
121.0886 C8H11N+ 1 121.0886 0.21
122.0965 C8H12N+ 1 122.0964 0.34
123.044 C7H7O2+ 1 123.0441 -0.22
123.0808 C8H11O+ 1 123.0804 2.62
125.0598 C7H9O2+ 1 125.0597 1.07
136.0757 C8H10NO+ 1 136.0757 -0.07
136.1122 C9H14N+ 1 136.1121 0.76
137.0599 C8H9O2+ 1 137.0597 1.09
138.0914 C8H12NO+ 1 138.0913 0.37
139.0392 C7H7O3+ 1 139.039 2
139.0755 C8H11O2+ 1 139.0754 0.95
139.0994 C8H13NO+ 1 139.0992 1.57
140.1072 C8H14NO+ 1 140.107 1.77
141.0548 C7H9O3+ 1 141.0546 0.98
146.0967 C10H12N+ 1 146.0964 2.2
148.1122 C10H14N+ 1 148.1121 1.12
149.0595 C9H9O2+ 1 149.0597 -1.15
154.0865 C8H12NO2+ 1 154.0863 1.74
156.1021 C8H14NO2+ 1 156.1019 1.02
164.1071 C10H14NO+ 1 164.107 0.7
165.0547 C9H9O3+ 1 165.0546 0.32
174.0905 C11H12NO+ 1 174.0913 -4.69
182.0804 C9H12NO3+ 1 182.0812 -4.27
182.1176 C10H16NO2+ 1 182.1176 0.38
192.1025 C11H14NO2+ 1 192.1019 2.86
220.1333 C13H18NO2+ 1 220.1332 0.62
322.1652 C17H24NO5+ 1 322.1649 0.89
350.1601 C18H24NO6+ 1 350.1598 0.79
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0384 1044.6 5
55.0543 2056.2 10
65.0385 1961.3 9
67.0542 31242.8 158
68.0494 14381.7 73
69.0335 1765.2 8
69.0575 1435 7
69.0699 2760.9 14
77.0386 7645.3 38
79.0543 16398 83
80.0496 30452.7 154
81.0337 1751.7 8
81.0574 4357.8 22
81.0699 11961.3 60
82.0652 24725.1 125
83.0492 8884.8 45
84.0445 2513 12
84.0809 1449.7 7
86.06 1979.8 10
91.0543 29291 148
92.0496 4546.6 23
93.0699 46895.2 238
94.0652 79718.4 404
95.0492 11201.1 56
95.073 7956.2 40
95.0855 7051.8 35
96.0808 60046.1 304
97.0649 6775.4 34
99.0443 2198 11
103.0543 18863.5 95
105.0572 2981.2 15
105.0699 4421.3 22
106.0652 12161.4 61
107.0496 1954.9 9
107.0731 3563.6 18
108.0808 21063.4 106
109.0649 19759.7 100
109.0886 2434.2 12
110.0601 7478.7 37
110.0965 23047.7 117
111.0441 9201.3 46
111.0804 3314.9 16
113.0599 1330.6 6
118.0652 21690.8 110
119.073 4811.9 24
120.0808 196692.8 999
121.0648 12086.8 61
121.0886 19548.7 99
122.0965 34754.1 176
123.044 9319.9 47
123.0808 2650.5 13
125.0598 8703.9 44
136.0757 7396.5 37
136.1122 3626.6 18
137.0599 5161.9 26
138.0914 177295.4 900
139.0392 1299.5 6
139.0755 3146.3 15
139.0994 1819.7 9
140.1072 3142.7 15
141.0548 11796.3 59
146.0967 4223.3 21
148.1122 2324.7 11
149.0595 4086.1 20
154.0865 2686.9 13
156.1021 4466.5 22
164.1071 23550.5 119
165.0547 5396 27
174.0905 1518.8 7
182.0804 1538.4 7
182.1176 4923.9 25
192.1025 2709.9 13
220.1333 17222 87
322.1652 10943.2 55
350.1601 76178.9 386
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