ACCESSION: MSBNK-NaToxAq-NA003590
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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$CHROMATOGRAPHY: RETENTION_TIME 0.956 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
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: splash10-0006-9400000000-c3589626cceca151929f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -2.59
55.0542 C4H7+ 1 55.0542 -0.06
65.0386 C5H5+ 1 65.0386 -0.14
67.0416 C4H5N+ 1 67.0417 -0.08
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -0.75
69.0334 C4H5O+ 1 69.0335 -0.99
69.0699 C5H9+ 1 69.0699 0.76
77.0386 C6H5+ 1 77.0386 0.12
78.0337 C5H4N+ 1 78.0338 -1.74
79.0542 C6H7+ 1 79.0542 -0.06
80.0495 C5H6N+ 1 80.0495 0.03
81.0336 C5H5O+ 1 81.0335 0.99
81.0573 C5H7N+ 1 81.0573 -0.3
81.0699 C6H9+ 1 81.0699 0.13
82.0651 C5H8N+ 1 82.0651 0.11
83.0127 C4H3O2+ 1 83.0128 -0.24
83.0492 C5H7O+ 1 83.0491 0.21
83.073 C5H9N+ 1 83.073 0.05
84.0445 C4H6NO+ 1 84.0444 1.46
91.0542 C7H7+ 1 91.0542 0.05
92.0494 C6H6N+ 1 92.0495 -0.53
93.0573 C6H7N+ 1 93.0573 -0.29
93.0699 C7H9+ 1 93.0699 -0.16
94.0651 C6H8N+ 1 94.0651 -0.22
95.049 C6H7O+ 1 95.0491 -1.2
95.0729 C6H9N+ 1 95.073 -0.62
95.0857 C7H11+ 1 95.0855 2
96.0807 C6H10N+ 1 96.0808 -0.29
97.0649 C6H9O+ 1 97.0648 0.72
103.0542 C8H7+ 1 103.0542 -0.4
105.0573 C7H7N+ 1 105.0573 0.08
105.0698 C8H9+ 1 105.0699 -1.18
106.0652 C7H8N+ 1 106.0651 0.8
107.0489 C7H7O+ 1 107.0491 -2.56
107.0729 C7H9N+ 1 107.073 -0.69
108.0808 C7H10N+ 1 108.0808 -0.18
109.0648 C7H9O+ 1 109.0648 -0.12
109.0888 C7H11N+ 1 109.0886 2
110.06 C6H8NO+ 1 110.06 0.05
110.0963 C7H12N+ 1 110.0964 -0.99
111.044 C6H7O2+ 1 111.0441 -0.5
117.0571 C8H7N+ 1 117.0573 -1.74
118.0651 C8H8N+ 1 118.0651 0.16
119.0729 C8H9N+ 1 119.073 -0.09
120.0808 C8H10N+ 1 120.0808 -0.08
121.0649 C8H9O+ 1 121.0648 1.24
121.0887 C8H11N+ 1 121.0886 1.19
122.0964 C8H12N+ 1 122.0964 0.13
125.0596 C7H9O2+ 1 125.0597 -0.71
136.0758 C8H10NO+ 1 136.0757 0.51
138.0914 C8H12NO+ 1 138.0913 0.28
146.096 C10H12N+ 1 146.0964 -2.89
220.1336 C13H18NO2+ 1 220.1332 1.8
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0384 1093.6 15
55.0542 1447.2 20
65.0386 5897 82
67.0416 4726.9 66
67.0542 49032.3 687
68.0494 15986 224
69.0334 1481.5 20
69.0699 3625.5 50
77.0386 20533.5 288
78.0337 1314.5 18
79.0542 22522.9 315
80.0495 33479.9 469
81.0336 1212.9 17
81.0573 10315 144
81.0699 12242.2 171
82.0651 21106.6 296
83.0127 2468 34
83.0492 7256.8 101
83.073 1260.2 17
84.0445 1219 17
91.0542 30511.1 428
92.0494 7564.2 106
93.0573 7754.5 108
93.0699 16921.1 237
94.0651 71206.4 999
95.049 7285.7 102
95.0729 5291.3 74
95.0857 1535.8 21
96.0807 30188.9 423
97.0649 2701.9 37
103.0542 13238.5 185
105.0573 5441.7 76
105.0698 5176.9 72
106.0652 7660.5 107
107.0489 1317.6 18
107.0729 5284.2 74
108.0808 16626.8 233
109.0648 13277.6 186
109.0888 1377.7 19
110.06 3701.5 51
110.0963 6378.8 89
111.044 4566.8 64
117.0571 2248.2 31
118.0651 15651.9 219
119.0729 3830.3 53
120.0808 50277.4 705
121.0649 2163.9 30
121.0887 3716.8 52
122.0964 12035.7 168
125.0596 1423.4 19
136.0758 1747.3 24
138.0914 12500 175
146.096 1469.1 20
220.1336 1365.4 19
//
