ACCESSION: MSBNK-Washington_State_Univ-BML00316
RECORD_TITLE: Curcumine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.289

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: N/A
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$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.503
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 173
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fk9-0981000000-e4da18f81a545b08874b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  173.0609 72 999
  174.0338 37 513
  175.0411 35 486
  187.2548 69 957
  201.0218 72 999
  202.0228 49 680
  223.076 38 527
  270.3528 32 444
  287.2085 20 278
  311.5792 24 333
//