ACCESSION: MSBNK-NaToxAq-NA000719
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 164
CH$NAME: Erucifoline
CH$NAME: CID 75092738
CH$NAME: 9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.0^{5,7}.0^{15,18}]octadec-1(17)-ene-4,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
CH$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
CH$LINK: PUBCHEM
CID:75092738
CH$LINK: INCHIKEY
NOQVBHHOUTTZGE-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.039 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1596
MS$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 2.11.0
PK$SPLASH: splash10-00nf-9200000000-2078678328a95e0a05f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.44
65.0384 C5H5+ 1 65.0386 -2.69
67.0415 C4H5N+ 1 67.0417 -2.7
67.0541 C5H7+ 1 67.0542 -1.95
68.0493 C4H6N+ 1 68.0495 -2.28
77.0385 C6H5+ 1 77.0386 -0.51
79.0541 C6H7+ 1 79.0542 -1.45
80.0494 C5H6N+ 1 80.0495 -0.35
81.0569 C5H7N+ 1 81.0573 -4.78
82.0651 C5H8N+ 1 82.0651 -0.64
91.0542 C7H7+ 1 91.0542 -0.12
93.0571 C6H7N+ 1 93.0573 -2.51
93.0699 C7H9+ 1 93.0699 0
94.0651 C6H8N+ 1 94.0651 -0.73
96.0808 C6H10N+ 1 96.0808 0.24
103.054 C8H7+ 1 103.0542 -2.22
105.0448 C6H5N2+ 1 105.0447 0.6
106.0651 C7H8N+ 1 106.0651 -0.25
108.0806 C7H10N+ 1 108.0808 -1.68
118.0652 C8H8N+ 1 118.0651 0.43
120.0807 C8H10N+ 1 120.0808 -1.03
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.054 2632.5 239
65.0384 3756.4 342
67.0415 2356.5 214
67.0541 10051.4 915
68.0493 3870.1 352
77.0385 7026.7 639
79.0541 4762.8 433
80.0494 10875.5 990
81.0569 1482.8 135
82.0651 2649.1 241
91.0542 7030 640
93.0571 2174.9 198
93.0699 1677 152
94.0651 10971.7 999
96.0808 2232.6 203
103.054 2351.6 214
105.0448 4259.2 387
106.0651 2053.7 186
108.0806 2848.2 259
118.0652 3366.8 306
120.0807 7117.4 648
//
