MassBank Record: MSBNK-Keio_Univ-KO001438
ACCESSION: MSBNK-Keio_Univ-KO001438
RECORD_TITLE: L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:20 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 M068
CH$NAME: (R)-Mandelate
CH$NAME: (R)-2-Hydroxy-2-phenylacetic acid
CH$NAME: (R)-Mandelic acid
CH$NAME: (R)-2-Hydroxy-2-phenylacetate
CH$NAME: L-(-)-Mandelic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)[C@H](O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
CH$LINK: CAS
611-71-2
CH$LINK: CHEBI
32382
CH$LINK: KEGG
C01983
CH$LINK: NIKKAJI
J43.326H
CH$LINK: PUBCHEM
SID:5080
CH$LINK: INCHIKEY
IWYDHOAUDWTVEP-SSDOTTSWSA-N
CH$LINK: COMPTOX
DTXSID4046523
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9100000000-b577195913c64f43bc8f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
35.300 29703.0 1
36.800 39604.0 1
45.300 717822.5 4
45.700 99010.0 1
58.000 128713.0 1
59.100 195911087.0 999
60.300 108911.0 1
61.000 2559408.5 13
71.400 54455.5 1
73.200 554456.0 3
75.000 64356.5 1
77.000 366337.0 2
78.600 79208.0 1
86.300 14851.5 1
87.400 108911.0 1
89.300 905941.5 5
89.500 193069.5 1
91.200 103960.5 1
92.400 69307.0 1
97.000 193069.5 1
101.100 1024753.5 5
103.200 138614.0 1
103.500 39604.0 1
105.400 252475.5 1
107.100 13683182.0 70
114.900 1524754.0 8
118.300 49505.0 1
120.700 24752.5 1
133.100 74257.5 1
136.200 698020.5 4
148.700 24752.5 1
151.100 5628718.5 29
//
system version 2.2.6-SNAPSHOT