MassBank Record: MSBNK-BGC_Munich-RP003402
ACCESSION: MSBNK-BGC_Munich-RP003402
RECORD_TITLE: alpha-Linolenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0n9v-9643000000-c139c524f41126c74350
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
45.0318 48 14
47.0364 64 18
53.1897 62 18
54.0212 40 11
55.1484 36 10
57.0332 36 10
57.0783 46 13
58.1224 54 15
59.0488 48 14
63.0558 172 50
67.0536 3386 999
71.0488 232 68
81.0693 2948 869
83.0483 146 43
83.0852 384 113
85.0639 252 74
85.102 70 20
88.0386 146 43
91.0539 148 43
93.0691 1152 339
94.005 42 12
94.0736 132 38
95.085 1800 531
96.0888 128 37
97.0654 224 66
98.0597 114 33
98.1661 50 14
99.0423 110 32
99.0796 36 10
103.2295 38 11
105.07 220 64
107.1068 42 12
109.1008 622 183
110.1644 44 12
121.1007 534 157
123.1159 212 62
131.0844 62 18
131.094 102 30
132.0214 46 13
133.1004 218 64
135.0809 64 18
140.1063 60 17
141.9933 40 11
143.189 44 12
145.1008 180 53
147.1165 184 54
148.1214 46 13
149.0944 106 31
149.1321 560 165
150.1373 80 23
152.1035 50 14
152.163 44 12
153.0924 36 10
155.1053 44 12
156.1009 36 10
156.2701 60 17
157.9971 64 18
158.1168 152 44
159.1163 488 143
161.0701 98 28
161.1332 464 136
162.1263 74 21
162.1357 96 28
163.0288 54 15
163.1483 590 174
164.0566 62 18
165.128 52 15
166.1202 76 22
166.2531 38 11
172.1338 168 49
173.1323 382 112
174.1376 60 17
175.1493 218 64
177.1248 42 12
177.164 378 111
179.1442 68 20
181.0859 42 12
181.1215 52 15
182.0105 36 10
183.1373 116 34
184.0507 44 12
184.1315 130 38
186.0047 50 14
186.1489 296 87
187.1475 196 57
188.1505 80 23
189.1634 88 25
191.1405 106 31
194.1544 36 10
195.1372 72 21
195.1725 60 17
197.1547 72 21
198.1476 106 31
200.1505 38 11
210.1508 56 16
210.1632 42 12
214.1796 238 70
215.1798 76 22
217.1936 90 26
218.2012 50 14
220.0166 36 10
220.1667 56 16
220.2187 36 10
224.1948 86 25
225.1844 70 20
226.1804 124 36
227.1746 86 25
233.2277 154 45
234.1814 58 17
236.2515 36 10
238.1802 54 15
238.2167 50 14
243.0648 44 12
243.2118 696 205
243.234 42 12
244.2132 178 52
245.2154 44 12
246.117 46 13
249.1831 98 28
261.2219 2250 663
262.2247 498 146
263.226 42 12
266.2097 82 24
287.2139 44 12
304.2636 2262 667
305.2475 1074 316
319.203 72 21
322.2741 1842 543
324.2799 42 12
326.2233 56 16
//