MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000050
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000050
RECORD_TITLE: ISOPROPYL ORTHO 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$NAME: ISOPROPYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID ISOPROPYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O2
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3
CH$LINK: INCHIKEY
GKOTWEXRHKVLLK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50454978
AC$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: splash10-014i-5900000000-777b5e2de90f87313538
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
27 4.53 45
39 11.06 111
41 9.83 98
43 11.64 116
51 1.94 19
59 1.03 10
63 3.75 38
65 15.52 155
77 3.1 31
79 1.42 14
89 8.15 82
90 24.97 250
91 60.09 601
92 5.82 58
118 99.99 999
119 80.34 803
120 7.12 71
135 2.52 25
136 52.72 527
137 4.59 46
178 14.42 144
179 1.88 19
//