MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002209
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002209
RECORD_TITLE: BENZYLMALONIC ACID METHYL 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$NAME: BENZYLMALONIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14O4
CH$EXACT_MASS: 222.08921
CH$SMILES: COC(=O)C(C(=O)OC)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C12H14O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
CH$LINK: INCHIKEY
ZMYJSOIMFGAQRQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50447744
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$SPLASH: splash10-03ec-3900000000-31ecf271eb2b3186dabe
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50 2.9 29
51 12.9 129
52 4.7 47
59 0.82 8
63 5.2 52
65 11.1 111
76 2.9 29
77 1.64 16
78 6.4 64
89 3.5 35
91 72.3 723
92 0.64 6
102 7.6 76
103 27.6 276
104 7 70
105 0.41 4
117 7 70
121 6.4 64
130 3.5 35
131 99.99 999
132 10.5 105
144 3.5 35
147 5.2 52
159 2.88 29
160 4.7 47
161 25.8 258
162 87 870
163 2.17 22
164 2.9 29
190 5.2 52
191 4.7 47
222 3.94 39
223 7 70
//