MassBank Record: TY000213



 Hydrangenol; LC-ESI-ITTOF; MS; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000213
RECORD_TITLE: Hydrangenol; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hydrangenol CH$NAME: 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one CH$NAME: 3,4-Dihydro-8-hydroxy-3-(p-hydroxyphenyl)-isocoumarin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H12O4 CH$EXACT_MASS: 256.07356 CH$SMILES: Oc(c3)ccc(c3)C(O1)Cc(c2)c(c(O)cc2)C(=O)1 CH$IUPAC: InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m1/s1 CH$LINK: CAS 480-47-7
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.322450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 255.071900
PK$SPLASH: splash10-0a4i-0090000000-25d7850a048ca0ec8304 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 208.046900 83363.000000 5 209.060000 494410.000000 30 210.061500 124647.000000 8 211.079500 5658452.000000 349 211.372800 151971.000000 9 212.085900 659767.000000 41 237.061500 227184.000000 14 255.071900 16194174.000000 999 255.210100 286751.000000 18 255.348300 423862.000000 26 255.563300 206029.000000 13 255.747700 79674.000000 5 256.070500 3244306.000000 200 257.071000 515551.000000 32 269.040000 207835.000000 13 337.068600 104918.000000 6 430.974400 144756.000000 9 494.972400 533489.000000 33 509.139900 104918.000000 6 533.115100 430158.000000 27 534.136200 144756.000000 9 1499.519200 104918.000000 6 //