MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006515
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006515
RECORD_TITLE: P-CRESYL VALERATE; 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$NAME: P-CRESYL VALERATE
CH$NAME: 4-METHYLPHENYL PENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCC(=O)Oc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C12H16O2/c1-3-4-5-12(13)14-11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
CH$LINK: INCHIKEY
XDIFYXKFWPNGRV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5065067
AC$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-7900000000-14c1b3524aa3fc85560e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
27 6.61 66
29 10.89 109
32 1.46 15
39 5.12 51
41 9.59 96
42 1.43 14
50 1.28 13
51 3.16 32
52 2.24 22
53 2.65 27
55 3.79 38
57 24.65 247
58 1.14 11
63 1.19 12
65 2.32 23
77 7.74 77
78 2.86 29
79 3.34 33
80 1.8 18
85 6.88 69
90 1.55 16
91 3.36 34
107 13.41 134
108 99.99 999
109 7.31 73
192 4.64 46
//