ACCESSION: MSBNK-Univ_Toyama-TY000058
RECORD_TITLE: Alkannin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Alkannin
CH$NAME: 1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-
CH$NAME: 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-
CH$NAME: 1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-pentenyl]-
CH$NAME: 1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-
CH$NAME: (-)-Alkannin
CH$NAME: Alkanna red
CH$NAME: Anchusa acid
CH$NAME: Anchusin
CH$NAME: C.I. 75530
CH$NAME: C.I. Natural red 20
CH$NAME: NSC 94524
CH$COMPOUND_CLASS: Natural Product; Naphthoquinone
CH$FORMULA: C₁₆H₁₆O₅
CH$EXACT_MASS: 288.09977
CH$SMILES: CC(C)=CCC(O)c(c1)c(=O)c(c(O)2)c(c(O)cc2)c(=O)1
CH$IUPAC: InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
CH$LINK: CAS 517-88-4
CH$LINK: NIKKAJI J9.234G
CH$LINK: PUBCHEM CID:72521
CH$LINK: INCHIKEY NEZONWMXZKDMKF-JTQLQIEISA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1432.700 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-cfa1da28e0428731fd8b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  218.0212 30047215 313
  219.0258 5447926 57
  287.0915 96031535 999
  288.0943 18192021 189
//