MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002223
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002223
RECORD_TITLE: PARA-TOLYLACETIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: PARA-TOLYLACETIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.08373
CH$SMILES: COC(=O)Cc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
CH$LINK: INCHIKEY
LSAGWGNECLEVPE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20178472
AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-0bt9-2900000000-98e6565813ab01d4269c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
38 1.8 18
39 5.7 57
50 4.2 42
51 1.06 11
52 4.5 45
53 2.4 24
62 2.1 21
63 0.42 4
65 3.3 33
66 1.2 12
76 1.8 18
77 2.18 22
78 9.1 91
79 17.9 179
80 1.8 18
89 0.24 2
91 3.3 33
102 2.1 21
103 15.5 155
104 0.94 9
105 99.99 999
106 21.2 212
107 1.8 18
115 0.15 2
119 1.8 18
121 1.2 12
132 3 30
133 0.27 3
149 1.5 15
164 64.7 647
165 7.2 72
166 1.2 12
//
system version 2.2.6-SNAPSHOT