MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006418
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006418
RECORD_TITLE: ALPHA-METHYLBENZYL BUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ALPHA-METHYLBENZYL BUTYRATE
CH$NAME: METHYL PHENYL CARBINYL BUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCC(=O)OC(C)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
CH$LINK: COMPTOX
DTXSID00863177
CH$LINK: INCHIKEY
GGKADXREVJTZMF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:570574
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$SPLASH: splash10-0kor-6900000000-c5c8fd3d6bf4a7182eb4
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
15 1.06 11
27 17.2 172
28 1.48 15
29 1.92 19
39 10.04 100
41 11.43 114
42 2.17 22
43 41.78 418
44 1.02 10
50 2.87 29
51 12.2 122
52 2.45 25
53 1.29 13
55 1.11 11
63 1.96 20
65 1.41 14
71 34.37 344
72 1.14 11
76 1.22 12
77 28.49 285
78 13.37 134
79 14.77 148
89 1.6 16
91 1.4 14
102 1.47 15
103 13.47 135
104 71.79 718
105 99.99 999
106 9.05 91
107 5.93 59
121 5.58 56
122 73.12 731
123 6.62 66
192 11.71 117
193 1.32 13
//