MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011258
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011258
RECORD_TITLE: PHENYLMALONIC 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$NAME: PHENYLMALONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.04226
CH$SMILES: OC(=O)C(C(O)=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
CH$LINK: INCHIKEY
WWYDYZMNFQIYPT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5062552
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$SPLASH: splash10-0006-9300000000-8b04e722c2e0cc8a4654
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
39 2.3 23
41 1.4 14
44 34.2 342
45 1.2 12
51 1.4 14
63 2.1 21
65 12.3 123
77 2.9 29
79 3.4 34
89 9.3 93
90 15 150
91 99.99 999
92 18.2 182
118 18.2 182
119 1.6 16
136 45.8 458
137 3.9 39
//
system version 2.2.8-SNAPSHOT