ACCESSION: MSBNK-Fiocruz-FIO01078
RECORD_TITLE: Hulupinic acid; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA94_Hulupinic-acid_neg_50eV.txt

CH$NAME: Hulupinic acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₅H₂₀O₄
CH$EXACT_MASS: 264.13625
CH$SMILES: CC(C)=CCC(CC=C(C)C)(C(=O)1)C(=O)C(O)=C(O)1
CH$IUPAC: InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3
CH$LINK: INCHIKEY KKNXLCGOZLVUHL-UHFFFAOYSA-N

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 50 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 centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0fg9-0900000000-a1c4e63cac9e8463a73a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  123.008600 15864.000000 744
  123.044100 1264.000000 59
  124.011900 1448.000000 68
  124.987800 5344.000000 251
  125.995600 10400.000000 488
  136.017000 808.000000 38
  137.996000 21296.000000 999
  139.003500 8580.000000 402
  149.024600 1120.000000 53
  150.032600 1352.000000 63
  151.004400 13596.000000 638
  151.040400 6808.000000 319
  152.008500 752.000000 35
  152.043900 776.000000 36
  164.012200 1248.000000 59
  165.056700 14664.000000 688
  166.060000 1828.000000 86
  177.020200 1544.000000 72
  178.027700 4732.000000 222
  179.035500 3020.000000 142
  193.051400 7560.000000 355
  194.056600 920.000000 43
//