ACCESSION: MSBNK-Fiocruz-FIO00540
RECORD_TITLE: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB247_Forskolin_neg_10eV_000046.txt

CH$NAME: Forskolin
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₂₂H₃₄O₇
CH$EXACT_MASS: 410.23045
CH$SMILES: CC(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1
CH$IUPAC: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
CH$LINK: CAS 66575-29-9
CH$LINK: KEGG C09076
CH$LINK: KNAPSACK C00003416
CH$LINK: NIKKAJI J22.273I
CH$LINK: PUBCHEM 11268
CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N
CH$LINK: COMPTOX DTXSID8040484

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 409.223300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0001900000-7d8f5636999f6b276cd0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  153.092300 378.000000 15
  275.165200 346.000000 13
  291.160500 361.000000 14
  331.191300 892.000000 35
  349.201900 4297.000000 167
  350.205300 1028.000000 40
  367.212200 602.000000 23
  409.223300 25704.000000 999
  410.226500 6655.000000 259
  411.228900 1046.000000 41
//