MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000053
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000053
RECORD_TITLE: BUTYL META TOLUATE; 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$NAME: BUTYL META TOLUATE
CH$NAME: META TOLUIC ACID BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCOC(=O)c(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C12H16O2/c1-3-4-8-14-12(13)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3
CH$LINK: INCHIKEY
KECCQYFSODJESB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20216626
AC$INSTRUMENT: HITACHI RMU-7M
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: splash10-014r-4900000000-da75d91b92d403dc111c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
27 2.33 23
29 5.74 57
39 4.98 50
41 7.36 74
51 1.25 13
55 2.27 23
56 9.2 92
57 1.08 11
63 2.27 23
65 14.67 147
77 1.08 11
89 3.09 31
90 2.54 25
91 54.09 541
92 9.8 98
93 6.39 64
118 1.19 12
119 99.99 999
120 9.53 95
135 1.08 11
136 78.02 780
137 35.08 351
138 2.71 27
192 3.79 38
193 0.43 4
//
system version 2.2.8-SNAPSHOT