MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006833
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006833
RECORD_TITLE: OCTYL CROTONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: OCTYL CROTONATE
CH$NAME: OCTYL TRANS-2-BUTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H22O2
CH$EXACT_MASS: 198.16198
CH$SMILES: CCCCCCCCOC(=O)C=CC
CH$IUPAC: InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3/b10-4+
CH$LINK: INCHIKEY
HULBECQFWZPEBI-ONNFQVAWSA-N
AC$INSTRUMENT: HITACHI M-80B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00ku-9000000000-db6830519aed687409ec
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
27 9.12 91
29 12.47 125
39 20.52 205
41 51.08 511
42 11.9 119
43 19.71 197
53 1.38 14
54 2 20
55 17.68 177
56 17.32 173
57 8.95 90
67 1.61 16
68 4.6 46
69 99.99 999
70 18.38 184
71 2.95 30
82 2.04 20
83 9.88 99
84 8.74 87
86 1.24 12
87 87.19 872
88 2.99 30
97 1.06 11
112 8.32 83
//