MassBank Record: MSBNK-BGC_Munich-RP003403
ACCESSION: MSBNK-BGC_Munich-RP003403
RECORD_TITLE: alpha-Linolenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 34
CH$NAME: alpha-Linolenoyl Ethanolamide
CH$NAME: (9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C20H35NO2
CH$EXACT_MASS: 321.26678
CH$SMILES: OCCNC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
CH$IUPAC: InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9-
CH$LINK: CHEBI
89605
CH$LINK: LIPIDMAPS
LMFA08040007
CH$LINK: PUBCHEM
CID:5283449
CH$LINK: INCHIKEY
HBJXRRXWHSHZPU-PDBXOOCHSA-N
CH$LINK: CHEMSPIDER
4446569
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.063 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 322.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-005c-9100000000-39c6974a44df4079e1ba
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0391 172 36
55.017 46 9
56.0497 48 10
63.0556 128 26
64.0637 96 20
66.0419 44 9
70.0282 308 64
71.0486 226 47
71.0851 52 10
77.0389 260 54
79.0537 4756 999
80.0573 392 82
81.0692 4644 975
83.0483 96 20
83.0859 344 72
85.0641 72 15
91.0539 1056 221
92.0575 156 32
93.0693 2530 531
94.0728 310 65
95.0499 308 64
95.0854 1884 395
96.0805 64 13
98.0598 84 17
105.0452 60 12
105.0703 418 87
107.0859 664 139
109.1009 226 47
117.0707 98 20
121.1007 230 48
122.1055 40 8
131.0853 94 19
145.1012 50 10
147.1181 46 9
149.1321 52 10
159.1142 40 8
161.1314 46 9
161.2707 36 7
202.1692 134 28
304.2707 60 12
//