ACCESSION: MSBNK-Fiocruz-FIO00818
RECORD_TITLE: Hypnophilin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-3_01_1724.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 30 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$SPLASH: splash10-07eb-0900000000-61f8bb95191c4da292d5
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  91.054600 564.000000 205
  93.070100 684.000000 249
  95.086500 479.000000 174
  105.069900 763.000000 278
  107.086100 737.000000 268
  109.101500 529.000000 193
  111.044100 572.000000 208
  115.054400 297.000000 108
  116.062500 712.000000 259
  117.068600 719.000000 262
  119.085600 2744.000000 999
  121.100500 1001.000000 364
  123.044300 289.000000 105
  125.059400 275.000000 100
  129.070000 1019.000000 371
  131.085500 2719.000000 990
  132.089300 459.000000 167
  133.101400 851.000000 310
  135.080000 553.000000 201
  137.059500 1212.000000 441
  143.084600 653.000000 238
  145.101200 575.000000 209
  147.080500 1892.000000 689
  148.084700 351.000000 128
  149.095900 935.000000 340
  151.075300 263.000000 96
  156.094000 321.000000 117
  157.100600 532.000000 194
  159.080200 1495.000000 544
  161.096100 528.000000 192
  163.075200 1836.000000 668
  165.091600 487.000000 177
  170.109400 728.000000 265
  175.074400 488.000000 178
  175.148500 281.000000 102
  177.090600 1249.000000 455
  185.131500 559.000000 204
  191.106200 349.000000 127
  231.136600 324.000000 118
  249.148600 740.000000 269
//