ACCESSION: MSBNK-Fiocruz-FIO00316
RECORD_TITLE: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; 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] CB136_5
COMMENT: 6-Dimethoxynaphtol[2,3-b]furan-4
COMMENT: 9-dione_pos_50eV_CB000048.txt

CH$NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione
CH$COMPOUND_CLASS: Unknown
CH$FORMULA: C₁₄H₁₀O₅
CH$EXACT_MASS: 258.05282
CH$SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
CH$IUPAC: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
CH$LINK: CAS 166448-18-6
CH$LINK: CHEMSPIDER 323238
CH$LINK: INCHIKEY VMGYORRTCREVTB-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 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$FOCUSED_ION: BASE_PEAK 142.041400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-082c-0910000000-dc373cd26203250e0e2b
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  88.029500 307.000000 21
  92.025600 323.000000 22
  95.012600 592.000000 40
  102.046600 1626.000000 110
  103.054000 1187.000000 80
  104.060900 263.000000 18
  105.034500 673.000000 46
  113.038900 3345.000000 226
  114.046700 12195.000000 825
  115.052500 1794.000000 121
  116.058900 249.000000 17
  117.033700 316.000000 21
  119.013100 659.000000 45
  120.020300 304.000000 21
  121.028700 2851.000000 193
  122.035400 501.000000 34
  128.062300 304.000000 21
  129.033800 732.000000 50
  130.041500 2245.000000 152
  131.049400 7328.000000 496
  132.056600 2728.000000 185
  133.060400 294.000000 20
  135.044400 787.000000 53
  137.059800 225.000000 15
  140.025800 457.000000 31
  141.033600 5468.000000 370
  142.041400 14763.000000 999
  143.045700 1478.000000 100
  144.055200 206.000000 14
  145.028700 2957.000000 200
  146.032900 249.000000 17
  149.023400 293.000000 20
  155.060600 303.000000 21
  157.028600 1651.000000 112
  158.036400 5604.000000 379
  159.043900 6141.000000 416
  160.050300 1154.000000 78
  165.055000 615.000000 42
  168.020700 847.000000 57
  169.028400 5922.000000 401
  170.036100 9693.000000 656
  171.042600 2329.000000 158
  172.046200 278.000000 19
  173.023300 2705.000000 183
  174.027200 359.000000 24
  185.023700 281.000000 19
  186.031100 4214.000000 285
  187.038600 6444.000000 436
  188.043000 731.000000 49
  197.023700 7185.000000 486
  198.030700 4857.000000 329
  199.036700 881.000000 60
  201.018200 2795.000000 189
  202.022100 349.000000 24
  213.018200 733.000000 50
  214.025500 1256.000000 85
  215.033800 11949.000000 809
  216.037800 1447.000000 98
  217.040000 207.000000 14
  225.022500 298.000000 20
  226.026000 708.000000 48
  227.033500 683.000000 46
  241.013000 941.000000 64
  242.017100 169.000000 11
  243.028700 488.000000 33
  259.024000 180.000000 12
//