ACCESSION: MSBNK-Univ_Toyama-TY000097
RECORD_TITLE: Citrinin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2009.05.19, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Citrinin
CH$NAME: 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R,4S)-
CH$NAME: 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)-
CH$NAME: (-)-Citrinin
CH$NAME: 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid
CH$NAME: NSC 186
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₃H₁₄O₅
CH$EXACT_MASS: 250.08412
CH$SMILES: OC(=O)c(c(=O)1)c(O)c(=C2)c(C(C)C(C)O2)c(C)1
CH$IUPAC: InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
CH$LINK: CAS 518-75-2
CH$LINK: NIKKAJI J1.573C
CH$LINK: INCHIKEY CQIUKKVOEOPUDV-IYSWYEEDSA-N
CH$LINK: COMPTOX DTXSID8020333

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
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$CHROMATOGRAPHY: RETENTION_TIME 702.300 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0ue9-0090000000-d3058403c5f57d76339f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  233.0801 7177971 633
  234.0819 997658 88
  251.0907 11324981 999
  252.0942 1638638 145
  273.0727 2250886 199
//