ACCESSION: MSBNK-NaToxAq-NA000757
RECORD_TITLE: Erucifoline; LC-ESI-ITFT; MS2; CE: 90%; 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 174
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 CID
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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.045 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0395
MS$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$SPLASH: splash10-00di-0904000000-c81e5c4c8562421c1191
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0541 C8H7+ 1 103.0542 -0.82
106.0651 C7H8N+ 1 106.0651 0.13
108.0809 C7H10N+ 1 108.0808 0.74
109.0647 C7H9O+ 1 109.0648 -0.68
118.0651 C8H8N+ 1 118.0651 0.08
120.0807 C8H10N+ 1 120.0808 -0.36
121.0886 C8H11N+ 1 121.0886 0.25
122.0964 C8H12N+ 1 122.0964 -0.18
136.112 C9H14N+ 1 136.1121 -0.87
138.0913 C8H12NO+ 1 138.0913 -0.49
141.054 C7H9O3+ 1 141.0546 -4.24
146.0967 C10H12N+ 1 146.0964 1.68
164.1069 C10H14NO+ 1 164.107 -0.33
165.0542 C9H9O3+ 1 165.0546 -2.73
174.0911 C11H12NO+ 1 174.0913 -1.52
176.1067 C11H14NO+ 1 176.107 -1.93
182.1175 C10H16NO2+ 1 182.1176 -0.48
192.1019 C11H14NO2+ 1 192.1019 -0.14
220.1336 C13H18NO2+ 1 220.1332 1.66
278.1394 C15H20NO4+ 1 278.1387 2.45
280.1541 C15H22NO4+ 1 280.1543 -0.93
292.1545 C16H22NO4+ 1 292.1543 0.45
294.1332 C15H20NO5+ 1 294.1336 -1.47
302.1387 C17H20NO4+ 1 302.1387 0.03
320.1488 C17H22NO5+ 1 320.1492 -1.25
322.1648 C17H24NO5+ 1 322.1649 -0.37
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
103.0541 3942.7 59
106.0651 2079.3 31
108.0809 1877.7 28
109.0647 1442.3 21
118.0651 5620.8 85
120.0807 60108.9 914
121.0886 1285.6 19
122.0964 7855.7 119
136.112 1542.5 23
138.0913 28706.7 436
141.054 2336.3 35
146.0967 3212.5 48
164.1069 30155.2 458
165.0542 1507.9 22
174.0911 2058.8 31
176.1067 1329.5 20
182.1175 13499.5 205
192.1019 1375.6 20
220.1336 1336 20
278.1394 1446.1 21
280.1541 3159.3 48
292.1545 1852.3 28
294.1332 1845.7 28
302.1387 4320.7 65
320.1488 7150 108
322.1648 65692.3 999
//
