ACCESSION: MSBNK-Fiocruz-FIO00541
RECORD_TITLE: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 349.202500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0k92-0349200000-7e9f95896c6366092dc4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  123.045800 159.000000 32
  125.061100 171.000000 35
  139.076200 337.000000 68
  153.092000 2306.000000 466
  154.095200 226.000000 46
  179.106600 131.000000 26
  180.079300 305.000000 62
  181.086500 219.000000 44
  191.143200 101.000000 20
  195.102300 201.000000 41
  205.123400 581.000000 117
  207.139000 117.000000 24
  213.113000 129.000000 26
  232.110600 205.000000 41
  235.133900 221.000000 45
  253.144800 111.000000 22
  261.149900 357.000000 72
  263.164600 265.000000 54
  271.171000 365.000000 74
  273.150000 179.000000 36
  275.165400 1257.000000 254
  276.168900 265.000000 54
  277.181200 241.000000 49
  280.132200 144.000000 29
  289.180600 115.000000 23
  291.160400 552.000000 112
  292.163100 121.000000 24
  293.176200 965.000000 195
  294.179800 150.000000 30
  313.181700 864.000000 175
  314.185000 135.000000 27
  331.192000 1939.000000 392
  332.195400 543.000000 110
  349.202500 4945.000000 999
  350.205900 950.000000 192
  351.208500 125.000000 25
  367.212800 1688.000000 341
  368.216000 383.000000 77
  409.223700 2765.000000 559
  410.226700 718.000000 145
  411.230900 132.000000 27
//