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MassBank Record: TY000204

Limonin; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000204
RECORD_TITLE: Limonin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Limonin
CH$NAME: (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)-8-(3-Furanyl)decahydro-2,2,4a,8a-tetramethyl-11H,13H-oxireno[d]pyrano[4',3':3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione
CH$NAME: 8-(3-Furyl)decahydro-2,2,4a,8a-tetramethyl-11H,13H-oxireno[d]pyrano[4',3':3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione
CH$NAME: Limonoic acid di-delta-lactone
CH$NAME: [2aR-(2aalpha,4abeta,4bR*,5aalpha,8alpha,8aalpha,10aalpha,10bR*,14aalpha)]-8-(3-Furanyl)decahydro-2,2,4a,8a-tetramethyl-11H,13H-oxireno[d]pyrano[4',3':3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione
CH$NAME: 7,16-Dioxo-7,16-dideoxylimondiol
CH$NAME: Citrolimonin
CH$NAME: Dictamnolactone
CH$NAME: Evodin
CH$NAME: Limonine
CH$NAME: Obaculactone
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C26H30O8
CH$EXACT_MASS: 470.19407
CH$SMILES: C(C721)(CCC(C(C)57)(C(C6)(C4([H])CC(O6)=O)C(CC5=O)([H])C(C)(C)O4)[H])(C(c(c3)coc3)OC(=O)C(O2)1)C
CH$IUPAC: InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
CH$LINK: CAS 1180-71-8
CH$LINK: INCHIKEY KBDSLGBFQAGHBE-MSGMIQHVSA-N
CH$LINK: COMPTOX DTXSID8045985

AC$INSTRUMENT: LCMS-IT-TOF
AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 19.764117 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 469.179500

PK$SPLASH: splash10-017i-0000690000-6a946c01228e13b7ad2e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  367.168500 38754.000000 5
  411.148700 84107.000000 11
  430.964000 60058.000000 8
  469.179500 7960736.000000 999
  469.575000 156955.000000 20
  469.845800 114002.000000 14
  470.179100 1494141.000000 188
  471.200600 423251.000000 53
  472.202400 70244.000000 9
  494.959500 99459.000000 12
  505.166600 110194.000000 14
  507.155500 40548.000000 5
  515.194200 287308.000000 36
  516.198000 139226.000000 17
  518.186700 40548.000000 5
  529.203900 7069442.000000 887
  529.425000 98945.000000 12
  529.624100 157957.000000 20
  529.911600 98081.000000 12
  530.199200 2951901.000000 370
  530.619700 77770.000000 10
  531.217500 644936.000000 81
  532.192500 1793765.000000 225
  533.190600 483749.000000 61
  534.189600 70244.000000 9
  535.211700 59926.000000 8
  547.216600 80630.000000 10
  548.206100 50735.000000 6
  583.171000 149595.000000 19
  939.381400 59926.000000 8
  1206.408300 40548.000000 5
  1512.502400 60921.000000 8
//

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