ACCESSION: MSBNK-NaToxAq-NA003591
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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: splash10-0006-9300000000-95a5b7df79837ba1f8a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.03
67.0416 C4H5N+ 1 67.0417 -0.2
67.0542 C5H7+ 1 67.0542 -0.58
68.0495 C4H6N+ 1 68.0495 -0.31
69.0337 C4H5O+ 1 69.0335 2.32
69.0698 C5H9+ 1 69.0699 -1.34
77.0386 C6H5+ 1 77.0386 0.41
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 0.41
81.0573 C5H7N+ 1 81.0573 -0.11
81.0699 C6H9+ 1 81.0699 0.32
82.0651 C5H8N+ 1 82.0651 0.2
83.0492 C5H7O+ 1 83.0491 1.13
91.0542 C7H7+ 1 91.0542 0.13
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.12
93.0699 C7H9+ 1 93.0699 0.01
94.0651 C6H8N+ 1 94.0651 0.03
95.049 C6H7O+ 1 95.0491 -1.2
95.0729 C6H9N+ 1 95.073 -0.14
95.0854 C7H11+ 1 95.0855 -0.89
96.0808 C6H10N+ 1 96.0808 0.03
103.0542 C8H7+ 1 103.0542 -0.25
105.0573 C7H7N+ 1 105.0573 -0.28
105.07 C8H9+ 1 105.0699 1.14
106.0652 C7H8N+ 1 106.0651 0.3
107.0729 C7H9N+ 1 107.073 -0.19
108.0807 C7H10N+ 1 108.0808 -0.32
109.0648 C7H9O+ 1 109.0648 0.02
110.0603 C6H8NO+ 1 110.06 2.55
110.0964 C7H12N+ 1 110.0964 0.05
111.0441 C6H7O2+ 1 111.0441 0.18
117.0577 C8H7N+ 1 117.0573 3.35
118.0651 C8H8N+ 1 118.0651 0.09
119.0725 C8H9N+ 1 119.073 -3.87
120.0808 C8H10N+ 1 120.0808 0.18
121.0649 C8H9O+ 1 121.0648 0.74
121.0884 C8H11N+ 1 121.0886 -1.77
122.0965 C8H12N+ 1 122.0964 0.26
125.0599 C7H9O2+ 1 125.0597 1.24
138.0913 C8H12NO+ 1 138.0913 -0.6
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
65.0386 5691.1 102
67.0416 5618.4 100
67.0542 39145.4 703
68.0495 11115.3 199
69.0337 957.6 17
69.0698 2351.7 42
77.0386 15772.4 283
79.0542 17950.5 322
80.0495 27726.8 498
81.0573 9293.6 167
81.0699 10216.7 183
82.0651 15811.9 284
83.0492 5436.6 97
91.0542 29249.8 525
92.0494 4892.7 87
93.0573 8493.8 152
93.0699 12287.2 220
94.0651 55576.7 999
95.049 4190.5 75
95.0729 4524.2 81
95.0854 2057 36
96.0808 19875 357
103.0542 8485.5 152
105.0573 5142.3 92
105.07 3217 57
106.0652 5625.6 101
107.0729 3067.6 55
108.0807 11295 203
109.0648 9821.3 176
110.0603 1927.9 34
110.0964 4200.9 75
111.0441 3013.4 54
117.0577 1257.7 22
118.0651 11566.9 207
119.0725 1759.9 31
120.0808 33564.7 603
121.0649 1798.2 32
121.0884 2244 40
122.0965 7721.7 138
125.0599 1043.9 18
138.0913 6046.1 108
//
