ACCESSION: MSBNK-Fiocruz-FIO00543
RECORD_TITLE: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 153.092100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfr-0941000000-0d4b697cc719902e9cd2
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  95.050500 118.000000 69
  97.066200 121.000000 70
  121.065100 105.000000 61
  122.037300 161.000000 94
  123.044800 470.000000 273
  124.052000 140.000000 81
  125.096800 293.000000 170
  135.081100 273.000000 159
  137.096900 183.000000 106
  139.076300 596.000000 346
  151.076300 165.000000 96
  153.092100 1719.000000 999
  154.094700 123.000000 71
  161.133600 330.000000 192
  163.112200 177.000000 103
  167.108000 150.000000 87
  173.096500 111.000000 65
  179.108100 314.000000 182
  180.079000 176.000000 102
  191.144400 120.000000 70
  192.078500 117.000000 68
  205.123400 1179.000000 685
  206.126800 231.000000 134
  207.138800 128.000000 74
  209.118500 105.000000 61
  215.144000 233.000000 135
  217.122600 155.000000 90
  219.137900 140.000000 81
  232.110500 283.000000 164
  257.154900 375.000000 218
  271.170600 112.000000 65
  275.164700 129.000000 75
  295.169700 101.000000 59
  313.181100 243.000000 141
  331.191200 108.000000 63
  367.212900 293.000000 170
//