MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004603
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004603
RECORD_TITLE: METHYL (5Z,8Z,11Z,14Z)-EICOSATETRAENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: METHYL (5Z,8Z,11Z,14Z)-EICOSATETRAENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H34O2
CH$EXACT_MASS: 318.25588
CH$SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC
CH$IUPAC: InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
CH$LINK: INCHIKEY
OFIDNKMQBYGNIW-ZKWNWVNESA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-9700000000-c20b4ded9c24bae225c0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55 39.47 395
57 30.53 305
65 16.32 163
67 36.16 362
68 22.68 227
69 89.85 899
71 15.54 155
77 53.82 538
78 16.36 164
79 51.85 519
80 20.55 206
81 51.32 513
91 77.12 771
92 16.98 170
93 38.19 382
95 23.31 233
105 99.99 999
106 30.28 303
107 95.09 951
108 24.95 250
109 16.32 163
119 15.14 151
121 51.95 520
122 28.46 285
148 33.76 338
149 46.75 468
180 19.73 197
181 35.11 351
201 2.63 26
204 3.65 37
205 3.43 34
217 3.13 31
233 2.93 29
236 2.69 27
249 3.34 33
275 3.57 36
318 7.23 72
//
system version 2.2.8-SNAPSHOT