MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011257
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011257
RECORD_TITLE: BENZYLMALONIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: BENZYLMALONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H10O4
CH$EXACT_MASS: 194.05791
CH$SMILES: OC(=O)C(C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
CH$LINK: INCHIKEY
JAEJSNFTJMYIEF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00210607
AC$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0f6x-7900000000-039120cb371768de20f0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
39 2.1 21
44 47.6 476
45 2.2 22
51 2.7 27
52 1.4 14
55 4.3 43
65 8.4 84
77 13.1 131
78 23.2 232
79 7.7 77
91 99.99 999
92 9.1 91
102 2.6 26
103 19.6 196
104 51.5 515
105 14.8 148
107 1.5 15
131 23.9 239
132 19.2 192
133 2.7 27
147 21.8 218
148 35.2 352
149 4.5 45
150 27.7 277
151 2.9 29
194 22.7 227
195 2.4 24
//