MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001285
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001285
RECORD_TITLE: (1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE; 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$NAME: (1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE
CH$NAME: ISOPROPYL BENZOATE (1,1,1,2,3,3,3-D7)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.08373
CH$SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3/i1D3,2D3,8D
CH$LINK: INCHIKEY
FEXQDZTYJVXMOS-UNAVHCQLSA-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$SPLASH: splash10-0a6r-5900000000-b80a39a2bcb69dca2a09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
18 1.87 19
30 5.13 51
42 1.68 17
46 8.19 82
48 1.87 19
50 16.07 161
51 14 140
66 20.02 200
76 1.87 19
77 31.46 315
78 3.16 32
79 1.78 18
81 1.28 13
105 99.99 999
106 13.12 131
107 3.75 38
122 3.35 34
123 20.91 209
124 1.87 19
125 26.43 264
126 1.87 19
152 1.38 14
153 1.97 20
171 10.95 110
172 1.08 11
//
system version 2.2.8-SNAPSHOT