MassBank Record: MSBNK-Keio_Univ-KO001091
ACCESSION: MSBNK-Keio_Univ-KO001091
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-7f332f3c98391a276547
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
59.300 2356438.0 6
60.100 1653467.0 4
61.400 14851.5 1
63.900 49505.0 1
67.800 99010.0 1
69.100 19802.0 1
70.300 94059.5 1
72.400 19802.0 1
73.600 14851.5 1
77.000 1594061.0 4
78.000 1727724.5 4
86.000 49505.0 1
88.200 801981.0 2
89.300 301980.5 1
90.300 24752.5 1
91.100 579208.5 1
92.200 10168327.0 24
93.200 19802.0 1
96.000 34653.5 1
101.900 59406.0 1
104.800 34653.5 1
106.100 2212873.5 5
110.100 84158.5 1
114.100 24752.5 1
115.000 49505.0 1
116.000 3767330.5 9
116.900 118812.0 1
118.100 1158417.0 3
119.500 227723.0 1
123.900 168317.0 1
127.400 29703.0 1
128.000 74257.5 1
130.900 717822.5 2
132.200 445545.0 1
133.900 22579230.5 54
141.900 455446.0 1
142.300 198020.0 1
143.300 19802.0 1
143.900 19802.0 1
145.100 282178.5 1
145.500 227723.0 1
148.000 74257.5 1
159.800 193069.5 1
178.200 415010316.0 999
187.900 14851.5 1
//