MassBank Record: JP001285

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(1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 164.08373000000000274667399935424327850341796875
CH$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
//