MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006426
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006426
RECORD_TITLE: P-CRESYL HEPTANOATE; 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$NAME: P-CRESYL HEPTANOATE
CH$NAME: 4-METHYLPHENYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H20O2
CH$EXACT_MASS: 220.14633
CH$SMILES: CCCCCCC(=O)Oc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
CH$LINK: INCHIKEY
AGWLNVFDVVPLDL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50992244
AC$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-6900000000-30488b9b8720f29f8e48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
27 5.56 56
29 3.76 38
39 3.15 32
41 9.5 95
42 1.76 18
43 29.86 299
51 1.67 17
52 1.11 11
53 1.73 17
55 5.93 59
57 3.3 33
65 1.88 19
69 1.03 10
77 6.55 66
78 1.79 18
79 2.74 27
80 1.05 11
86 3.66 37
91 2.45 25
107 9.9 99
108 99.99 999
109 10.26 103
113 4.7 47
220 3.3 33
//
system version 2.2.6-SNAPSHOT