ACCESSION: MSBNK-Fiocruz-FIO00819
RECORD_TITLE: Hypnophilin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA38_Hypnophilin_pos_40eV_1-3_01_1725.txt

CH$NAME: Hypnophilin
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.141244
CH$SMILES: C=C2C(=O)[C@H]4O[C@]43C[C@H]1CC(C)(C)[C@H](O)[C@H]1[C@]23C
CH$IUPAC: InChI=1S/C15H20O3/c1-7-10(16)12-15(18-12)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11-12,17H,1,5-6H2,2-4H3/t8-,9+,11-,12-,14+,15-/m1/s1
CH$LINK: INCHIKEY FBSAMOXBBLSEEW-ZYHYCFKLSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-014i-1900000000-9d1cf1bd549cf8703a29
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.054100 1118.000000 498
  93.070000 600.000000 267
  105.069300 650.000000 289
  107.084200 428.000000 191
  115.054800 1142.000000 508
  116.061100 792.000000 353
  117.069800 1414.000000 629
  119.086000 2244.000000 999
  121.101200 594.000000 264
  129.069900 1106.000000 492
  131.085500 1144.000000 509
  135.080500 584.000000 260
  137.059500 510.000000 227
  147.079800 624.000000 278
  155.085500 558.000000 248
  159.081200 552.000000 246
  161.059800 484.000000 215
  163.075000 644.000000 287
//