ACCESSION: MSBNK-Fiocruz-FIO00817
RECORD_TITLE: Hypnophilin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-3_01_1723.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 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 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$SPLASH: splash10-0002-0930000000-8617042058c9f77d0704
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  107.086100 609.000000 113
  109.101500 640.000000 118
  111.044000 743.000000 137
  119.085300 1766.000000 326
  121.101400 1164.000000 215
  131.085700 2172.000000 402
  133.101200 761.000000 141
  135.080500 467.000000 86
  137.059600 1053.000000 195
  143.086200 628.000000 116
  145.101500 559.000000 103
  147.080500 2618.000000 484
  148.084300 357.000000 66
  149.095600 1727.000000 319
  157.100300 365.000000 67
  159.080000 2341.000000 433
  160.084200 405.000000 75
  161.095900 614.000000 114
  163.075000 1318.000000 244
  165.090800 871.000000 161
  173.096400 420.000000 78
  175.074300 556.000000 103
  175.148000 916.000000 169
  177.090600 3002.000000 555
  178.094500 405.000000 75
  185.132100 1120.000000 207
  189.127700 356.000000 66
  191.107000 562.000000 104
  203.142800 1131.000000 209
  213.127200 961.000000 178
  221.151900 347.000000 64
  231.137400 1853.000000 343
  249.148000 5404.000000 999
  250.152300 1153.000000 213
//