MassBank Record: TY000123

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Acaciin; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000123
RECORD_TITLE: Acaciin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.12, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Acaciin
CH$NAME: 7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Linarin
CH$NAME: Acacetin 7-O-rutinoside
CH$NAME: Acacetin 7-O-alpha-L-rhamnopyranosyl-(16)-beta-D-glucopyranoside
CH$NAME: Acacetin-7-O-beta-D-rutinoside
CH$NAME: Buddleoflavonoloside
CH$NAME: Buddleoside
CH$NAME: Linarigenin glycoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C28H32O14
CH$EXACT_MASS: 592.17921
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(=C2)c(c1)ccc(OC)c1
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 480-36-4
CH$LINK: INCHIKEY YFVGIJBUXMQFOF-PJOVQGMDSA-N
CH$LINK: COMPTOX DTXSID40197382

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 14.101667 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 593.194200

PK$SPLASH: splash10-0006-0000190000-4eb4e1f00fdf4519124d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  242.050200 101114.000000 18
  270.056500 32108.000000 6
  285.072400 563043.000000 100
  286.079200 83440.000000 15
  372.135400 27327.000000 5
  447.130900 964912.000000 171
  447.517100 27164.000000 5
  448.127200 82174.000000 15
  449.124500 32108.000000 6
  593.194200 5642720.000000 999
  593.404900 78660.000000 14
  593.685800 94549.000000 17
  593.943400 79186.000000 14
  594.201100 1941571.000000 344
  594.904000 27164.000000 5
  595.185300 517898.000000 92
  596.193800 111439.000000 20
  615.160500 66137.000000 12
  616.162000 23271.000000 4
  631.136600 50194.000000 9
  797.270800 27327.000000 5
  798.275100 24873.000000 4
//