MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000048
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000048
RECORD_TITLE: ETHYL 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$NAME: ETHYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.08373
CH$SMILES: CCOC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY
SOUAXOGPALPTTC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4040711
AC$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: splash10-014l-8900000000-460ffe9149b6d2bc5e2b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
27 4.21 42
29 4.11 41
39 11.58 116
41 3.16 32
50 2 20
51 5.26 53
62 2 20
63 8.95 90
64 2.11 21
65 33.68 337
66 1.05 11
77 8.42 84
79 10.42 104
89 11.26 113
90 30 300
91 84.53 845
92 7.05 71
105 2.63 26
118 77.68 777
119 99.99 999
120 10.84 108
135 18.95 190
136 8.32 83
149 4.74 47
164 26.32 263
165 2.63 26
//