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) \n
metabolomics-usi visualisation

ACCESSION: JP001285
RECORD_TITLE: (1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 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 //