MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004601
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004601
RECORD_TITLE: METHYL (5Z,8Z,11Z,14Z,17Z)-EICOSAPENTAENOATE; 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$NAME: METHYL (5Z,8Z,11Z,14Z,17Z)-EICOSAPENTAENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H32O2
CH$EXACT_MASS: 316.24023
CH$SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC
CH$IUPAC: InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
CH$LINK: INCHIKEY
QWDCYFDDFPWISL-JEBPEJKESA-N
AC$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: splash10-0ar3-9500000000-a8937533d4c37d66bf32
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53 15.73 157
55 38.14 381
59 11.84 118
65 13.01 130
66 17.13 171
67 67.08 671
69 16.16 162
74 15.61 156
77 33.12 331
78 23.35 234
79 99.99 999
80 46.22 462
81 32.75 328
91 70.14 701
92 25.13 251
93 55.8 558
94 25.78 258
95 24.19 242
104 10.66 107
105 42.47 425
106 38.23 382
107 24.88 249
108 45.22 452
109 12.28 123
117 20.92 209
119 41.12 411
120 18.34 183
121 13.43 134
131 20.75 208
133 23.81 238
134 10.98 110
135 11.9 119
145 11.96 120
147 14.42 144
148 15.97 160
161 11.08 111
175 13.04 130
180 12.9 129
201 10.59 106
202 2.76 28
207 1.83 18
208 2.44 24
213 1.38 14
215 7.16 72
216 1.68 17
220 5.54 55
221 1.97 20
233 1.47 15
234 4.04 40
236 3.09 31
247 4.69 47
248 2.72 27
260 1.39 14
262 2 20
273 1.51 15
287 2.29 23
316 5.21 52
317 1.38 14
//
system version 2.2.8-SNAPSHOT