ACCESSION: MSBNK-Fiocruz-FIO00300
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 159.044100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aor-0900000000-ecd99b853f2c539d0c4a
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  103.054200 924.000000 81
  105.033700 1742.000000 152
  106.036900 127.000000 11
  115.054300 1857.000000 162
  116.058000 192.000000 17
  119.049500 195.000000 17
  128.062200 648.000000 57
  129.069600 467.000000 41
  131.049200 1847.000000 161
  132.053400 193.000000 17
  133.028500 778.000000 68
  141.069900 758.000000 66
  142.077100 526.000000 46
  143.049200 2989.000000 261
  144.054600 362.000000 32
  145.064500 304.000000 27
  147.044000 251.000000 22
  149.023200 346.000000 30
  151.054200 473.000000 41
  152.062000 5291.000000 462
  153.068200 1197.000000 104
  154.075600 193.000000 17
  155.049400 527.000000 46
  157.064700 744.000000 65
  159.044100 11448.000000 999
  160.047900 1115.000000 97
  161.057800 155.000000 14
  165.069800 3906.000000 341
  166.076800 1827.000000 159
  167.085300 3616.000000 316
  168.088900 469.000000 41
  169.064700 654.000000 57
  170.071600 291.000000 25
  171.044000 3279.000000 286
  172.047700 372.000000 32
  173.059200 294.000000 26
  175.038800 134.000000 12
  176.062000 2134.000000 186
  177.069500 3328.000000 290
  178.076100 1180.000000 103
  179.084300 547.000000 48
  180.057100 314.000000 27
  181.064600 1598.000000 139
  182.070200 274.000000 24
  183.044200 421.000000 37
  184.051000 166.000000 14
  185.095700 158.000000 14
  187.038900 1629.000000 142
  188.044100 256.000000 22
  189.054600 757.000000 66
  194.072400 896.000000 78
  195.080200 3334.000000 291
  196.083700 429.000000 37
  197.059500 414.000000 36
  198.067200 590.000000 51
  199.039000 209.000000 18
  200.046500 175.000000 15
  205.064800 1723.000000 150
  206.068600 252.000000 22
  209.059200 320.000000 28
  210.066600 209.000000 18
  216.078200 231.000000 20
  223.075400 2026.000000 177
  224.081500 811.000000 71
  225.086300 124.000000 11
  226.062200 727.000000 63
  227.066700 124.000000 11
//