ACCESSION: MSBNK-Fiocruz-FIO01071
RECORD_TITLE: Hulupinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_pos_30eV.txt

CH$NAME: Hulupinic acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₅H₂₀O₄
CH$EXACT_MASS: 264.13618
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 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 centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0002-0900000000-06e191f1f1f88dd5f6f0
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  115.053000 3480.000000 74
  116.059100 695.000000 15
  117.068700 4596.000000 97
  118.071700 627.000000 13
  119.047700 831.000000 18
  119.084700 769.000000 16
  121.063700 16258.000000 344
  121.100400 783.000000 17
  122.067400 1793.000000 38
  125.058800 823.000000 17
  128.061000 606.000000 13
  129.068900 831.000000 18
  131.048500 10477.000000 221
  131.085000 4280.000000 90
  132.052600 1216.000000 26
  133.063900 1685.000000 36
  135.043500 2111.000000 45
  135.080000 12167.000000 257
  136.083300 1599.000000 34
  137.058900 677.000000 14
  139.038600 3927.000000 83
  139.074800 4284.000000 91
  140.078900 623.000000 13
  141.017800 11623.000000 246
  141.069400 1109.000000 23
  142.021300 1039.000000 22
  142.077000 693.000000 15
  143.048800 636.000000 13
  143.085600 744.000000 16
  144.056700 1377.000000 29
  145.064600 21929.000000 463
  145.100700 964.000000 20
  146.068000 2336.000000 49
  147.079200 935.000000 20
  147.116700 699.000000 15
  148.051600 691.000000 15
  149.024900 747.000000 16
  149.059600 47281.000000 999
  149.096100 3191.000000 67
  149.132000 598.000000 13
  150.063000 5390.000000 114
  151.072500 681.000000 14
  153.018300 649.000000 14
  153.054600 4433.000000 94
  153.091200 2122.000000 45
  155.034000 4092.000000 86
  155.060500 1477.000000 31
  155.084900 666.000000 14
  159.044000 10659.000000 225
  159.080300 8183.000000 173
  159.116600 816.000000 17
  160.048400 1505.000000 32
  160.084500 1380.000000 29
  161.059400 1569.000000 33
  163.039200 3707.000000 78
  163.075500 19003.000000 402
  164.043300 593.000000 13
  164.079100 2427.000000 51
  167.034500 1778.000000 38
  167.070400 20599.000000 435
  168.074000 2065.000000 44
  168.093300 893.000000 19
  169.074900 632.000000 13
  173.059900 18503.000000 391
  173.095700 925.000000 20
  173.132300 1793.000000 38
  174.063500 2464.000000 52
  175.073300 529.000000 11
  176.047100 1111.000000 23
  177.054800 30375.000000 642
  177.091200 3768.000000 80
  178.058500 4055.000000 86
  178.094500 541.000000 11
  179.069300 1412.000000 30
  180.041900 981.000000 21
  181.049800 2165.000000 46
  181.086000 9652.000000 204
  182.089600 1207.000000 26
  183.117100 765.000000 16
  187.075400 5975.000000 126
  187.111500 517.000000 11
  188.078900 964.000000 20
  190.062900 535.000000 11
  191.070500 16931.000000 358
  191.107000 1263.000000 27
  191.143100 892.000000 19
  192.074300 2174.000000 46
  194.057300 812.000000 17
  195.065400 11955.000000 253
  195.101500 2088.000000 44
  196.068900 1681.000000 36
  197.082100 742.000000 16
  201.127900 985.000000 21
  205.086100 3762.000000 79
  209.081200 5929.000000 125
  209.117100 657.000000 14
  210.084000 833.000000 18
  219.139000 651.000000 14
  223.096800 1203.000000 25
//