MassBank Record: MSBNK-Keio_Univ-KO000588
ACCESSION: MSBNK-Keio_Univ-KO000588
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D047
CH$NAME: Dihydrocaffeate
CH$NAME: Dihydrocaffeic acid
CH$NAME: 3,4-Dihydroxyphenylpropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O4
CH$EXACT_MASS: 182.05791
CH$SMILES: OC(=O)CCc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
CH$LINK: CAS
1078-61-1
CH$LINK: KEGG
C10447
CH$LINK: NIKKAJI
J12.480J
CH$LINK: PUBCHEM
SID:12630
CH$LINK: INCHIKEY
DZAUWHJDUNRCTF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40221919
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 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4l-9600000000-a48102a57ed6eae9a8bf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
41.100 559406.5 849
45.200 59406.0 90
52.800 24752.5 38
59.200 658416.5 999
65.300 69307.0 105
78.700 14851.5 23
80.800 74257.5 113
89.900 39604.0 60
91.400 89109.0 135
93.300 272277.5 413
108.000 410891.5 623
109.000 455446.0 691
117.000 143564.5 218
118.900 54455.5 83
121.300 84158.5 128
133.600 34653.5 53
135.200 59406.0 90
//
system version 2.2.8-SNAPSHOT