MassBank Record: MSBNK-Keio_Univ-KO001093
ACCESSION: MSBNK-Keio_Univ-KO001093
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H065
CH$NAME: Hippurate
CH$NAME: N-Benzoylglycine
CH$NAME: Benzoylaminoacetic acid
CH$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: CAS
495-69-2
CH$LINK: CHEBI
18089
CH$LINK: KEGG
C01586
CH$LINK: NIKKAJI
J1.562H
CH$LINK: PUBCHEM
SID:4741
CH$LINK: INCHIKEY
QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9046073
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9200000000-d20e52137daf3db2f638
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
26.000 44554.5 4
42.000 29703.0 3
45.000 123762.5 11
46.100 341584.5 30
56.000 544555.0 48
59.100 4311885.5 378
60.200 1539605.5 135
61.000 103960.5 9
62.100 49505.0 4
73.800 44554.5 4
77.200 11405952.0 999
85.500 74257.5 7
88.200 425743.0 37
89.300 108911.0 10
102.300 207921.0 18
104.100 222772.5 20
105.000 59406.0 5
107.100 34653.5 3
116.100 782179.0 69
117.300 19802.0 2
118.500 202970.5 18
120.100 29703.0 3
131.300 49505.0 4
132.000 1470298.5 129
134.000 1950497.0 171
134.400 485149.0 42
142.700 19802.0 2
144.900 24752.5 2
159.800 19802.0 2
178.200 108911.0 10
//