MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000062
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000062
RECORD_TITLE: ISOPROPYL ORTHO TOLUATE (2-D1); 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$NAME: ISOPROPYL ORTHO TOLUATE (2-D1)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O2
CH$EXACT_MASS: 178.09938
CH$SMILES: [2H]C(C)(C)OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3/i8D
CH$LINK: INCHIKEY
GKOTWEXRHKVLLK-BNEYPBHNSA-N
AC$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: splash10-014i-7900000000-09f99c64240a8f6cfe54
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
27 4.01 40
29 1.67 17
39 11.75 118
40 2.34 23
41 8.81 88
42 9.01 90
43 6.14 61
44 17.16 172
51 3.67 37
55 3.07 31
57 4.14 41
60 2.2 22
63 5.87 59
65 24.83 248
77 4.01 40
79 2.27 23
89 7.74 77
90 26.03 260
91 57.61 576
92 6.68 67
118 99.99 999
119 77.44 774
120 7.34 73
135 3.2 32
136 57.34 573
137 7.34 73
179 9.48 95
180 1.27 13
//