ACCESSION: MSBNK-Univ_Toyama-TY000244
RECORD_TITLE: Curcumin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.22, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Curcumin
CH$NAME: Curcuma
CH$NAME: (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
CH$COMPOUND_CLASS: Natural Product; diarylheptanoid
CH$FORMULA: C₂₁H₂₀O₆
CH$EXACT_MASS: 368.125988
CH$SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
CH$IUPAC: InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
CH$LINK: CAS 458-37-7
CH$LINK: CHEMSPIDER 839564
CH$LINK: COMPTOX DTXSID8031077
CH$LINK: INCHIKEY VFLDPWHFBUODDF-FCXRPNKRSA-N
CH$LINK: NIKKAJI J5.762B
CH$LINK: PUBCHEM CID:969516

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 22.077033 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 173.062000
MS$FOCUSED_ION: PRECURSOR_M/Z 367.406100

PK$SPLASH: splash10-0600-0920000000-c006d38848959c621ec5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  130.040200 126437.000000 36
  132.020100 97679.000000 27
  133.026700 41588.000000 12
  133.903800 19608.000000 6
  134.037200 570998.000000 161
  135.040400 171539.000000 48
  149.066100 642438.000000 181
  149.312500 22116.000000 6
  150.065000 52530.000000 15
  158.043500 2451074.000000 689
  158.152200 48693.000000 14
  158.261000 56496.000000 16
  158.430300 33871.000000 10
  159.035600 340610.000000 96
  160.018700 564342.000000 159
  161.017000 184919.000000 52
  173.062000 3553586.000000 999
  173.289600 84141.000000 24
  173.454100 50654.000000 14
  174.062100 512294.000000 144
  175.039700 1021618.000000 287
  176.045500 97661.000000 27
  193.050600 99653.000000 28
  201.022000 178441.000000 50
  202.031400 552522.000000 155
  203.029700 62223.000000 17
  217.051900 2104715.000000 592
  217.306800 50291.000000 14
  217.533500 21765.000000 6
  218.058200 266009.000000 75
  219.052700 22121.000000 6
  241.039700 29665.000000 8
  256.066600 71618.000000 20
//