ACCESSION: MSBNK-Fiocruz-FIO00816
RECORD_TITLE: Hypnophilin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_1-3_01_1714.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 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 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$SPLASH: splash10-0002-0290000000-845d0bf3985aacfff372
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  119.085700 369.000000 10
  121.100900 397.000000 11
  131.085300 372.000000 10
  137.059500 412.000000 11
  147.080800 2029.000000 56
  149.096600 992.000000 27
  151.112000 495.000000 14
  159.080800 1872.000000 52
  161.096400 1137.000000 31
  163.075800 483.000000 13
  165.091000 1063.000000 29
  173.096400 696.000000 19
  175.075700 705.000000 19
  175.148000 753.000000 21
  177.090900 6135.000000 169
  178.094600 764.000000 21
  185.132800 1295.000000 36
  189.127900 517.000000 14
  191.106000 1020.000000 28
  203.142900 4196.000000 116
  204.145500 619.000000 17
  207.137800 572.000000 16
  213.127600 2521.000000 70
  221.153600 3772.000000 104
  222.157400 647.000000 18
  231.137800 11340.000000 313
  232.141000 1660.000000 46
  233.152200 369.000000 10
  249.148500 36225.000000 999
  250.152100 6232.000000 172
  251.157400 820.000000 23
//