MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001787
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001787
RECORD_TITLE: DOCOSANOIC ACID HEXYL ESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: DOCOSANOIC ACID HEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H56O2
CH$EXACT_MASS: 424.42803
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC
CH$IUPAC: InChI=1S/C28H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28(29)30-27-25-8-6-4-2/h3-27H2,1-2H3
CH$LINK: INCHIKEY
SZHHTCPIUIMTIX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90181236
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-004l-2016900000-041e233585dd66e838ba
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
61 6.05 61
63 0.16 2
66 0.56 6
67 0.76 8
69 0.7 7
70 0.34 3
71 4.07 41
73 2.43 24
79 0.36 4
81 1.35 14
83 4.46 45
84 11.92 119
85 8.58 86
97 1.45 15
129 0.99 10
274 16.32 163
321 2.53 25
323 4.44 44
324 0.75 8
339 5.32 53
341 72.86 729
342 15.33 153
343 1.99 20
423 14.8 148
425 99.99 999
426 24.93 249
427 4.12 41
//
system version 2.2.6-SNAPSHOT