ACCESSION: MSBNK-NaToxAq-NA003592
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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: splash10-00l6-9300000000-6c12969535c49ac747e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.67
67.0416 C4H5N+ 1 67.0417 -1.11
67.0542 C5H7+ 1 67.0542 -0.24
68.0495 C4H6N+ 1 68.0495 0.03
69.0699 C5H9+ 1 69.0699 0.1
77.0386 C6H5+ 1 77.0386 0.31
79.0543 C6H7+ 1 79.0542 0.33
80.0495 C5H6N+ 1 80.0495 0.32
81.0573 C5H7N+ 1 81.0573 0.17
81.07 C6H9+ 1 81.0699 1.07
82.0652 C5H8N+ 1 82.0651 0.39
83.0129 C4H3O2+ 1 83.0128 1.24
83.0491 C5H7O+ 1 83.0491 -0.62
91.0542 C7H7+ 1 91.0542 0.21
92.0494 C6H6N+ 1 92.0495 -0.94
93.0573 C6H7N+ 1 93.0573 0.45
93.07 C7H9+ 1 93.0699 1.48
94.0651 C6H8N+ 1 94.0651 0.11
95.0491 C6H7O+ 1 95.0491 -0.72
95.073 C6H9N+ 1 95.073 0.42
96.0808 C6H10N+ 1 96.0808 -0.21
103.0542 C8H7+ 1 103.0542 -0.55
105.0573 C7H7N+ 1 105.0573 0.3
105.07 C8H9+ 1 105.0699 1.36
106.0651 C7H8N+ 1 106.0651 -0.06
107.0731 C7H9N+ 1 107.073 1.44
108.0808 C7H10N+ 1 108.0808 0.67
109.0648 C7H9O+ 1 109.0648 -0.12
110.0602 C6H8NO+ 1 110.06 1.79
110.0966 C7H12N+ 1 110.0964 1.57
111.0441 C6H7O2+ 1 111.0441 0.18
117.0576 C8H7N+ 1 117.0573 2.82
118.0651 C8H8N+ 1 118.0651 0.09
119.073 C8H9N+ 1 119.073 0.55
120.0808 C8H10N+ 1 120.0808 0.24
122.0966 C8H12N+ 1 122.0964 1.07
136.0758 C8H10NO+ 1 136.0757 0.96
138.0912 C8H12NO+ 1 138.0913 -0.93
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0385 5303.3 151
67.0416 4313.9 123
67.0542 30149.3 861
68.0495 9931 283
69.0699 1554.5 44
77.0386 12024.6 343
79.0543 11704.4 334
80.0495 22881.2 653
81.0573 5663.8 161
81.07 7111.2 203
82.0652 10841 309
83.0129 1223.6 34
83.0491 3022.1 86
91.0542 20433.1 583
92.0494 3756.4 107
93.0573 6007.1 171
93.07 6844.5 195
94.0651 34965.8 999
95.0491 3588.7 102
95.073 1808 51
96.0808 12278.6 350
103.0542 5212.4 148
105.0573 3038.7 86
105.07 3070.2 87
106.0651 3531.8 100
107.0731 1919.1 54
108.0808 8355.3 238
109.0648 6130.9 175
110.0602 1831.7 52
110.0966 2031 58
111.0441 2255.1 64
117.0576 1406.5 40
118.0651 10128.2 289
119.073 1573.3 44
120.0808 16498.9 471
122.0966 3818.5 109
136.0758 1450.9 41
138.0912 3421.1 97
//
