ACCESSION: MSBNK-Fiocruz-FIO00299
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB127_3-Hydroxylapachone_pos_30eV_CB000045.txt

CH$NAME: 3-Hydroxy-beta-lapachone
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₄
CH$EXACT_MASS: 258.08921
CH$SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
CH$IUPAC: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
CH$LINK: CAS 15297-98-0
CH$LINK: CHEMSPIDER 129005
CH$LINK: PUBCHEM CID:146252
CH$LINK: INCHIKEY MFHPSBRWDZUZHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80934637

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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.075100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05g0-0930000000-3211f0702044d933d9b0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  105.033600 521.000000 44
  115.054300 221.000000 19
  128.062300 133.000000 11
  129.069700 196.000000 17
  131.049300 551.000000 47
  133.028700 751.000000 64
  141.069900 308.000000 26
  142.077000 156.000000 13
  143.049100 1088.000000 92
  144.055300 152.000000 13
  145.064600 161.000000 14
  147.044100 182.000000 15
  149.023500 397.000000 34
  152.062100 1368.000000 116
  153.069300 619.000000 52
  154.075900 144.000000 12
  155.049800 184.000000 16
  157.064800 750.000000 63
  159.044000 7288.000000 617
  160.047600 727.000000 62
  161.059200 122.000000 10
  165.069900 1037.000000 88
  166.077000 564.000000 48
  167.085300 4421.000000 374
  168.088800 519.000000 44
  169.064800 377.000000 32
  170.071500 174.000000 15
  171.043900 4408.000000 373
  172.047400 465.000000 39
  173.059600 265.000000 22
  175.039000 281.000000 24
  176.062000 215.000000 18
  177.069700 1976.000000 167
  178.075700 507.000000 43
  179.084700 441.000000 37
  181.064600 1870.000000 158
  182.069600 308.000000 26
  183.043900 362.000000 31
  185.095900 866.000000 73
  187.038700 6509.000000 551
  188.042700 714.000000 60
  189.054500 6255.000000 529
  190.058000 697.000000 59
  194.072300 558.000000 47
  195.080200 9180.000000 777
  196.083700 1302.000000 110
  197.059700 415.000000 35
  198.067100 885.000000 75
  199.074700 1143.000000 97
  200.045400 174.000000 15
  201.053900 142.000000 12
  205.064600 4813.000000 407
  206.068000 680.000000 58
  210.066700 163.000000 14
  213.090600 1066.000000 90
  214.094200 155.000000 13
  216.077800 934.000000 79
  217.082000 138.000000 12
  223.075100 11802.000000 999
  224.080800 2753.000000 233
  225.085700 396.000000 34
  226.062200 922.000000 78
  227.066600 176.000000 15
  241.085700 2135.000000 181
  242.089000 305.000000 26
//