MassBank Record: MSBNK-RIKEN-PR100939
ACCESSION: MSBNK-RIKEN-PR100939
RECORD_TITLE: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: 6,7-Dihydroxycoumarin
CH$NAME: Esculetin
CH$NAME: Cichorigenin
CH$NAME: Aesculetin
CH$NAME: 6,7-dihydroxy-2-benzopyrone
CH$NAME: Esculetol
CH$NAME: Cichoriin aglycon
CH$NAME: 6,7-Dihydroxy-2H-1-benzopyran-2-one
CH$NAME: Esculin aglycon
CH$COMPOUND_CLASS: Coumarins
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.02661
CH$SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: CAS
305-01-1
CH$LINK: CHEMSPIDER
4444764
CH$LINK: KEGG
C09263
CH$LINK: KNAPSACK
C00002471
CH$LINK: PUBCHEM
CID:5281416
CH$LINK: INCHIKEY
ILEDWLMCKZNDJK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3075383
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 177.01881
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-055r-9600000000-ab9e766b7e2e6ca68e24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0044 5.049 33
65.0418 11.21 74
67.0193 13.21 87
68.9981 4.602 30
75.0246 8.151 54
77.0404 64.69 427
79.0197 60.97 402
81.0352 44.67 295
82.0074 9.629 63
89.0397 151.5 999
91.0192 5.729 38
93.0346 73.6 485
95.0125 5.291 35
103.0186 7.84 52
104.0265 10.25 68
105.0347 107.1 706
107.0140 31.48 208
109.0303 5.902 39
121.0292 41.38 273
131.0141 5.853 39
133.0288 63.02 416
149.0237 26.7 176
177.0188 13.68 90
//