MassBank Record: TY000148

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

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

ACCESSION: TY000148
RECORD_TITLE: Morin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Morin
CH$NAME: 2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CH$NAME: 2',3,4',5,7-Pentahydroxy-flavone
CH$NAME: 2',3,4',5,7-Pentahydroxyflavone
CH$NAME: 2',4',3,5,7-Pentahydroxyflavone
CH$NAME: 2'-Hydroxypelargidenolon 1522
CH$NAME: 3,5,7,2',4'-Pentahydroxyflavone
CH$NAME: 3,5,7,2',4'-Pentahydroxyflavonol
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.0426499999999805368133820593357086181640625
CH$SMILES: Oc(c3)cc(O)c(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
CH$LINK: CAS 480-16-0
CH$LINK: COMPTOX DTXSID1022398
CH$LINK: INCHIKEY YXOLAZRVSSWPPT-UHFFFAOYSA-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 10.155783 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 301.037200

PK$SPLASH: splash10-0udi-0009001000-aee58333a92a0f4f7b9d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  229.051800 95600.000000 7
  257.040200 82521.000000 6
  271.013900 172390.000000 12
  273.042600 121244.000000 9
  299.023100 231509.000000 16
  300.021000 53662.000000 4
  301.037200 14197896.000000 999
  301.203900 217220.000000 15
  301.337400 327684.000000 23
  301.570900 166178.000000 12
  302.038400 2537213.000000 179
  303.041300 404959.000000 28
  315.017800 108166.000000 8
  317.033600 233955.000000 16
  415.025400 565653.000000 40
  416.044000 95600.000000 7
  601.048000 81030.000000 6
  603.075800 1551860.000000 109
  604.090900 649480.000000 46
  605.083300 108166.000000 8
  619.062200 221646.000000 16
  625.054000 120009.000000 8
//