ACCESSION: MSBNK-Fiocruz-FIO00361
RECORD_TITLE: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; 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] CB152_3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one_pos_50eV_CB000057.txt

CH$NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.06847
CH$SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1
CH$IUPAC: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3
CH$LINK: CAS 166448-14-2
CH$LINK: CHEMSPIDER 23133148
CH$LINK: INCHIKEY KTVRYSLCSNORPS-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$FOCUSED_ION: BASE_PEAK 135.044500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-b6bd514085909c2a9291
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  91.054100 837.000000 66
  92.025700 1342.000000 105
  95.049200 357.000000 28
  102.046200 287.000000 23
  103.054100 630.000000 49
  104.061400 280.000000 22
  105.045100 1309.000000 103
  107.049400 1523.000000 120
  113.039000 528.000000 41
  114.046600 1830.000000 144
  115.054400 2627.000000 206
  116.062000 945.000000 74
  117.069600 742.000000 58
  119.049500 5200.000000 408
  120.021100 652.000000 51
  121.065100 430.000000 34
  125.059900 308.000000 24
  126.047000 470.000000 37
  127.054600 1104.000000 87
  128.062300 3838.000000 301
  129.067500 514.000000 40
  130.041400 534.000000 42
  131.049600 3619.000000 284
  132.057000 2081.000000 163
  133.064300 488.000000 38
  135.044500 12717.000000 999
  136.047900 1058.000000 83
  139.054500 259.000000 20
  140.062200 333.000000 26
  141.033800 1813.000000 142
  142.041600 8444.000000 663
  143.045600 852.000000 67
  144.057100 1109.000000 87
  145.064800 2117.000000 166
  146.072000 662.000000 52
  147.080700 1777.000000 140
  148.052200 651.000000 51
  155.060700 1743.000000 137
  156.057400 4091.000000 321
  157.064900 5473.000000 430
  158.069800 694.000000 55
  159.044200 819.000000 64
  160.052200 1593.000000 125
  161.058600 335.000000 26
  163.039300 7008.000000 551
  164.042700 548.000000 43
  168.057300 349.000000 27
  169.028800 990.000000 78
  170.036400 6402.000000 503
  171.040900 808.000000 63
  173.060000 714.000000 56
  174.067400 702.000000 55
  175.075400 677.000000 53
  176.047400 273.000000 21
  183.044100 2134.000000 168
  184.051600 1898.000000 149
  185.059800 6448.000000 507
  186.063600 756.000000 59
  187.038500 280.000000 22
  197.023600 217.000000 17
  198.031100 862.000000 68
  201.054800 985.000000 77
  202.059800 187.000000 15
  203.070100 268.000000 21
  212.046700 245.000000 19
  213.054500 693.000000 54
//