MassBank Record: MSBNK-Keio_Univ-KO000643
ACCESSION: MSBNK-Keio_Univ-KO000643
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D066
CH$NAME: 3,4-Dihydroxymandelate
CH$NAME: 3,4-Dihydroxymandelic acid
CH$NAME: Dihydroxymandelic acid
CH$NAME: DL-3,4-Dihydroxymandelic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O5
CH$EXACT_MASS: 184.03717
CH$SMILES: OC(=O)C(O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
CH$LINK: CAS
775-01-9
CH$LINK: KEGG
C05580
CH$LINK: NIKKAJI
J128.158E
CH$LINK: PUBCHEM
SID:9673
CH$LINK: INCHIKEY
RGHMISIYKIHAJW-UHFFFAOYSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052r-3900000000-15fd25c25c09bb878912
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
44.900 14851.5 32
46.300 84158.5 179
51.400 49505.0 105
52.300 19802.0 42
53.400 34653.5 74
59.300 74257.5 158
79.200 39604.0 84
91.800 207921.0 442
92.200 123762.5 263
108.200 470297.5 999
109.200 242574.5 515
119.000 34653.5 74
123.400 14851.5 32
135.900 440594.5 936
136.800 356436.0 757
//