MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002234
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002234
RECORD_TITLE: HIPPURIC ACID; 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$NAME: HIPPURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9NO3
CH$EXACT_MASS: 179.05824
CH$SMILES: OC(=O)CNC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
CH$LINK: INCHIKEY
QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9046073
AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-0a6r-8900000000-01e7057139a995115ddb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51 35.68 357
52 3.01 30
53 1.18 12
55 1.82 18
56 2.78 28
57 2.09 21
67 1.25 13
69 2.36 24
73 1.56 16
74 4.19 42
75 3.58 36
76 11.81 118
77 95.99 960
78 7.62 76
81 1.21 12
103 1.18 12
104 10.97 110
105 99.99 999
106 12.54 125
133 1.18 12
134 21.08 211
135 27.18 272
136 2.7 27
161 1.25 13
179 2.47 25
//