ACCESSION: MSBNK-Fiocruz-FIO00301
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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 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$FOCUSED_ION: BASE_PEAK 152.062400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ldi-0900000000-0504975d9d9a2c90d7a5
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  91.054600 147.000000 16
  103.054600 2303.000000 247
  104.058500 283.000000 30
  105.033900 2610.000000 280
  106.037500 226.000000 24
  113.038800 159.000000 17
  115.054700 5104.000000 548
  116.058400 449.000000 48
  117.069900 275.000000 30
  119.049800 216.000000 23
  121.029200 147.000000 16
  127.054300 309.000000 33
  128.062500 1519.000000 163
  129.034300 391.000000 42
  129.069800 666.000000 71
  131.049500 2030.000000 218
  132.054000 225.000000 24
  133.028800 577.000000 62
  141.070200 1785.000000 192
  142.077200 635.000000 68
  143.049500 2024.000000 217
  144.055000 322.000000 35
  145.064900 325.000000 35
  147.044500 223.000000 24
  149.023500 264.000000 28
  151.054600 1317.000000 141
  152.062400 9310.000000 999
  153.068000 1460.000000 157
  154.075200 271.000000 29
  155.059300 794.000000 85
  157.065200 348.000000 37
  159.044400 5690.000000 611
  160.048200 668.000000 72
  165.070200 7412.000000 795
  166.076500 2085.000000 224
  167.085000 1204.000000 129
  168.089400 205.000000 22
  169.064900 1376.000000 148
  170.071000 297.000000 32
  171.044200 837.000000 90
  173.059300 129.000000 14
  176.062200 4133.000000 443
  177.068900 1715.000000 184
  178.077400 1540.000000 165
  179.060800 832.000000 89
  180.058400 304.000000 33
  181.064900 1535.000000 165
  182.069900 242.000000 26
  183.044200 370.000000 40
  187.039200 204.000000 22
  193.064900 193.000000 21
  194.072300 590.000000 63
  195.080200 965.000000 104
  196.083800 124.000000 13
  197.059900 489.000000 52
  198.066700 257.000000 28
  205.065200 310.000000 33
  209.059600 230.000000 25
  223.075300 302.000000 32
  224.082200 123.000000 13
  225.054700 161.000000 17
  226.062100 155.000000 17
//