ACCESSION: MSBNK-Univ_Toyama-TY000177
RECORD_TITLE: Anthricin; LC-ESI-ITTOF; MS; [M+NH3+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Anthricin
CH$NAME: (5R,5aR,8aR)-5,8,8a,9-Tetrahydro-5-(3,4,5-trimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
CH$NAME: [5R-(5alpha,5abeta,8aalpha)]-5,8,8a,9-Tetrahydro-5-(3,4,5-trimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
CH$NAME: Deoxy-podophyllotoxin
CH$NAME: (-)-Anthricin
CH$NAME: (-)-Deoxypodophyllotoxin
CH$NAME: (-)-Desoxypodophyllotoxin
CH$NAME: 4-Deoxypodophyllotoxin
CH$NAME: Deoxypodophyllotoxin
CH$NAME: Desoxypodophyllotoxin
CH$NAME: Silicicolin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₂H₂₂O₇
CH$EXACT_MASS: 398.13655
CH$SMILES: COc(c(OC)5)cc(cc(OC)5)C(c21)C([H])(C(=O)4)C([H])(CO4)Cc(cc(O3)c(OC3)c2)1
CH$IUPAC: InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
CH$LINK: CAS 19186-35-7
CH$LINK: INCHIKEY ZGLXUQQMLLIKAN-SVIJTADQSA-N

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 21.160000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 416.170000

PK$SPLASH: splash10-015a-0054900000-a9fa78329ef7e512d222
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  213.030500 368923.000000 10
  231.069400 34667426.000000 968
  231.332400 796787.000000 22
  231.522400 403269.000000 11
  232.063800 3374270.000000 94
  399.135700 30038273.000000 839
  399.481400 586809.000000 16
  399.788700 236397.000000 7
  400.153900 6089439.000000 170
  401.154100 1046980.000000 29
  416.170000 35780510.000000 999
  416.581700 674882.000000 19
  416.777900 397702.000000 11
  417.170400 13219866.000000 369
  418.172000 2166358.000000 60
  421.124800 2739266.000000 76
  422.131100 555247.000000 16
  437.088900 939225.000000 26
  444.189400 408748.000000 11
  814.292300 1915190.000000 53
  815.307300 1145603.000000 32
  819.263300 939225.000000 26
  820.253800 625092.000000 17
  822.291700 193416.000000 5
//