ACCESSION: MSBNK-NaToxAq-NA003593
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-00l6-9200000000-cee7f946b4f0b3e987ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.73
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 1 67.0542 -0.24
68.0495 C4H6N+ 1 68.0495 -0.19
69.0697 C5H9+ 1 69.0699 -2.11
77.0386 C6H5+ 1 77.0386 0.12
78.0342 C5H4N+ 1 78.0338 4.91
79.0543 C6H7+ 1 79.0542 0.62
80.0495 C5H6N+ 1 80.0495 0.41
81.0574 C5H7N+ 1 81.0573 1.3
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.57
83.0493 C5H7O+ 1 83.0491 2.14
91.0542 C7H7+ 1 91.0542 0.05
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.2
93.07 C7H9+ 1 93.0699 1.73
94.0651 C6H8N+ 1 94.0651 -0.05
95.0491 C6H7O+ 1 95.0491 -0.4
96.0807 C6H10N+ 1 96.0808 -0.53
103.0542 C8H7+ 1 103.0542 0.19
105.0573 C7H7N+ 1 105.0573 -0.07
106.0652 C7H8N+ 1 106.0651 0.59
108.0809 C7H10N+ 1 108.0808 1.23
109.0649 C7H9O+ 1 109.0648 0.86
111.0438 C6H7O2+ 1 111.0441 -1.88
118.0651 C8H8N+ 1 118.0651 -0.49
119.073 C8H9N+ 1 119.073 0.62
120.0808 C8H10N+ 1 120.0808 -0.01
122.0966 C8H12N+ 1 122.0964 1.57
138.0913 C8H12NO+ 1 138.0913 -0.49
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0385 4692.9 219
67.0417 2123.5 99
67.0542 18773.8 878
68.0495 5930.2 277
69.0697 1344.7 62
77.0386 7443.6 348
78.0342 1279.2 59
79.0543 8741.1 409
80.0495 15651.4 732
81.0574 5378.5 251
81.0699 4063.9 190
82.0652 6440.2 301
83.0493 1960.6 91
91.0542 13748 643
92.0495 3077.5 144
93.0573 2885.8 135
93.07 3443.9 161
94.0651 21344.2 999
95.0491 1779.9 83
96.0807 7174.4 335
103.0542 2964 138
105.0573 2073 97
106.0652 3682.6 172
108.0809 5631.6 263
109.0649 2480.5 116
111.0438 1176.4 55
118.0651 5498.7 257
119.073 1259.1 58
120.0808 13298.6 622
122.0966 2280.3 106
138.0913 1113.4 52
//
