MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007078
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007078
RECORD_TITLE: P-CRESYL ISOVALERATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: P-CRESYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CC(C)CC(=O)Oc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
CH$LINK: INCHIKEY
MVDPTWHTUYDLTL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6047159
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$SPLASH: splash10-0a4i-9800000000-ae3fe62535d29d3a9e9e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
27 7.3 73
29 7.59 76
39 8.96 90
41 15.14 151
42 2.22 22
43 5.37 54
50 1.38 14
51 3.39 34
52 2.32 23
53 2.78 28
55 1.63 16
57 33.36 334
58 1.25 13
63 1.39 14
65 2.53 25
69 1.91 19
77 11.6 116
78 3.1 31
79 4.45 45
80 1.78 18
85 9.51 95
90 1.15 12
91 4.46 45
107 14.7 147
108 99.99 999
109 9.93 99
135 1.16 12
192 6.08 61
//