ACCESSION: MSBNK-NaToxAq-NA003225
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-7900000000-f29e852ca751906aba12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.27
55.0542 C4H7+ 1 55.0542 -0.16
65.0385 C5H5+ 1 65.0386 -1.85
67.0542 C5H7+ 1 67.0542 -0.17
68.0495 C4H6N+ 1 68.0495 -0.34
69.0335 C4H5O+ 1 69.0335 -0.25
69.0574 C4H7N+ 1 69.0573 0.89
69.0698 C5H9+ 1 69.0699 -0.59
77.0386 C6H5+ 1 77.0386 0.87
79.0543 C6H7+ 1 79.0542 0.5
80.0495 C5H6N+ 1 80.0495 0.88
81.0337 C5H5O+ 1 81.0335 2.98
81.0573 C5H7N+ 1 81.0573 0.37
81.0699 C6H9+ 1 81.0699 0.61
82.0652 C5H8N+ 1 82.0651 0.6
83.0492 C5H7O+ 1 83.0491 0.44
84.0444 C4H6NO+ 1 84.0444 0.69
84.0809 C5H10N+ 1 84.0808 1.4
86.0599 C4H8NO+ 1 86.06 -1.73
91.0543 C7H7+ 1 91.0542 0.62
92.0495 C6H6N+ 1 92.0495 0.39
93.0574 C6H7N+ 1 93.0573 0.69
93.0699 C7H9+ 1 93.0699 0.66
94.0652 C6H8N+ 1 94.0651 0.49
95.0492 C6H7O+ 1 95.0491 0.38
95.073 C6H9N+ 1 95.073 0.88
95.0856 C7H11+ 1 95.0855 0.53
96.0808 C6H10N+ 1 96.0808 0.39
97.0648 C6H9O+ 1 97.0648 -0.02
99.044 C5H7O2+ 1 99.0441 -0.39
103.0543 C8H7+ 1 103.0542 0.35
105.0573 C7H7N+ 1 105.0573 0.09
105.0698 C8H9+ 1 105.0699 -0.81
106.0652 C7H8N+ 1 106.0651 0.67
107.0488 C7H7O+ 1 107.0491 -3.05
107.073 C7H9N+ 1 107.073 0.1
108.0808 C7H10N+ 1 108.0808 0.46
109.0648 C7H9O+ 1 109.0648 0.3
109.0885 C7H11N+ 1 109.0886 -0.73
110.06 C6H8NO+ 1 110.06 -0.29
110.0965 C7H12N+ 1 110.0964 0.81
111.0441 C6H7O2+ 1 111.0441 0.32
111.0805 C7H11O+ 1 111.0804 0.79
113.0592 C6H9O2+ 1 113.0597 -4.46
118.0652 C8H8N+ 1 118.0651 0.76
119.0731 C8H9N+ 1 119.073 1.47
120.0808 C8H10N+ 1 120.0808 0.52
121.0648 C8H9O+ 1 121.0648 0.25
121.0886 C8H11N+ 1 121.0886 -0.11
122.0964 C8H12N+ 1 122.0964 0.15
123.0441 C7H7O2+ 1 123.0441 0.34
123.0802 C8H11O+ 1 123.0804 -2.15
125.0598 C7H9O2+ 1 125.0597 0.77
136.0758 C8H10NO+ 1 136.0757 1.05
136.1123 C9H14N+ 1 136.1121 1.44
137.0595 C8H9O2+ 1 137.0597 -1.36
138.0914 C8H12NO+ 1 138.0913 0.37
139.0392 C7H7O3+ 1 139.039 1.89
139.0755 C8H11O2+ 1 139.0754 1.17
139.0998 C8H13NO+ 1 139.0992 4.53
140.1069 C8H14NO+ 1 140.107 -0.52
141.0545 C7H9O3+ 1 141.0546 -0.53
146.0965 C10H12N+ 1 146.0964 0.74
148.1118 C10H14N+ 1 148.1121 -2.07
149.0594 C9H9O2+ 1 149.0597 -1.76
154.0857 C8H12NO2+ 1 154.0863 -3.61
156.1018 C8H14NO2+ 1 156.1019 -0.44
164.1071 C10H14NO+ 1 164.107 0.51
165.0549 C9H9O3+ 1 165.0546 1.43
174.0918 C11H12NO+ 1 174.0913 2.84
182.0809 C9H12NO3+ 1 182.0812 -1.5
182.1176 C10H16NO2+ 1 182.1176 0.38
192.102 C11H14NO2+ 1 192.1019 0.32
220.1333 C13H18NO2+ 1 220.1332 0.42
236.1276 C13H18NO3+ 1 236.1281 -2.3
322.1652 C17H24NO5+ 1 322.1649 0.89
350.1599 C18H24NO6+ 1 350.1598 0.35
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0385 2781.5 18
55.0542 2602.7 17
65.0385 2557.5 17
67.0542 34052.4 226
68.0495 16145.5 107
69.0335 1447.2 9
69.0574 1368.1 9
69.0698 3606.2 23
77.0386 11330.2 75
79.0543 19002.2 126
80.0495 27548 183
81.0337 2978.1 19
81.0573 6318.2 42
81.0699 14622.1 97
82.0652 26990.2 179
83.0492 9491.7 63
84.0444 3146.8 20
84.0809 2114.7 14
86.0599 1320.4 8
91.0543 34102.1 226
92.0495 6834.9 45
93.0574 2875.9 19
93.0699 41333.4 274
94.0652 82614.1 549
95.0492 10909.9 72
95.073 9854.6 65
95.0856 4079.5 27
96.0808 61192.7 406
97.0648 7281.1 48
99.044 2300.6 15
103.0543 19579.5 130
105.0573 4605.7 30
105.0698 4889.2 32
106.0652 11105.1 73
107.0488 2296.1 15
107.073 4476.1 29
108.0808 21299 141
109.0648 20615.4 137
109.0885 2928.2 19
110.06 6295.8 41
110.0965 20109.7 133
111.0441 10441 69
111.0805 2344.1 15
113.0592 1293.3 8
118.0652 20121.3 133
119.0731 5190.6 34
120.0808 150264.3 999
121.0648 9702.9 64
121.0886 13664.2 90
122.0964 29820 198
123.0441 8684 57
123.0802 2402.2 15
125.0598 9021.8 59
136.0758 6658.3 44
136.1123 2226.1 14
137.0595 3742.8 24
138.0914 123423.6 820
139.0392 1029.8 6
139.0755 2347.5 15
139.0998 1514.5 10
140.1069 3858.7 25
141.0545 7283.3 48
146.0965 4096.6 27
148.1118 1972.3 13
149.0594 3301.9 21
154.0857 1277.7 8
156.1018 3569.5 23
164.1071 14159.9 94
165.0549 3300.2 21
174.0918 1598.8 10
182.0809 1600.2 10
182.1176 1842.9 12
192.102 1817.1 12
220.1333 15306.2 101
236.1276 1522.5 10
322.1652 4561.8 30
350.1599 24701 164
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