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MassBank Record: TY000213

Hydrangenol; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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$LINK: CAS 480-47-7
CH$LINK: INCHIKEY DGKDFNDHPXVXHW-CYBMUJFWSA-N

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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//

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