MassBank Record: JP002227



 PHENYLSUCCINIC ACID DIMETHYL ESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002227
RECORD_TITLE: PHENYLSUCCINIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: PHENYLSUCCINIC ACID DIMETHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H14O4 CH$EXACT_MASS: 222.08921 CH$SMILES: COC(=O)CC(C(=O)OC)c(c1)cccc1 CH$IUPAC: InChI=1S/C12H14O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
AC$INSTRUMENT: JEOL JMS-01-SG AC$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$SPLASH: splash10-0fk9-2900000000-ed82043c01aeffb821cc PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 50 2.2 22 51 11.2 112 52 6.7 67 53 0.22 2 59 2.2 22 63 2.2 22 66 3.3 33 67 0.11 1 75 4.4 44 76 5.6 56 77 17.9 179 78 1.12 11 79 7.8 78 89 4.4 44 90 2.2 22 91 1.46 15 93 2.2 22 94 1.1 11 96 2.2 22 102 0.56 6 103 37 370 104 23.5 235 105 2.2 22 115 0.11 1 116 1.1 11 117 7.8 78 118 2.2 22 121 99.99 999 122 10.1 101 131 15.7 157 132 11.2 112 133 0.33 3 139 4.4 44 140 1.1 11 141 1.1 11 142 0.22 2 147 1.1 11 149 3.3 33 155 1.1 11 162 8.31 83 163 24.7 247 164 3.3 33 167 1.1 11 190 6.17 62 191 15.7 157 192 1.1 11 //