MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000059
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000059
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID ISOAMYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18O2
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)CCOC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C13H18O2/c1-10(2)8-9-15-13(14)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
CH$LINK: INCHIKEY
ZMSLAZFPMYEGIT-UHFFFAOYSA-N
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$SPLASH: splash10-01bc-9500000000-4413714fdbe328584ef2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
27 8.91 89
29 11.88 119
39 15.38 154
40 1.32 13
41 21.12 211
42 8.32 83
43 87.13 871
44 2.64 26
50 1.25 13
51 3.56 36
55 23.23 232
63 5.35 54
64 1.72 17
65 31.02 310
66 1.52 15
69 2.11 21
70 70.56 706
71 35.78 358
72 1.52 15
77 4.09 41
79 1.98 20
89 7.13 71
90 12.01 120
91 63.37 634
92 5.48 55
93 4.62 46
118 77.23 772
119 99.99 999
120 8.58 86
135 2.77 28
136 57.1 571
137 31.68 317
138 2.31 23
206 2.64 26
//