ACCESSION: MSBNK-Fiocruz-FIO00521
RECORD_TITLE: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB243_m-Anisic-acid_pos_20eV_rep000008.txt

CH$NAME: m-Anisic-acid
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: COc(c1)cc(cc1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 586-38-9
CH$LINK: CHEMSPIDER 10977
CH$LINK: PUBCHEM CID:11461
CH$LINK: INCHIKEY XHQZJYCNDZAGLW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2060410

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 20 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$FOCUSED_ION: BASE_PEAK 109.065000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-5900000000-a0afd60ad86f2abdcac1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.038700 3246.000000 55
  79.054500 1399.000000 24
  81.070100 906.000000 15
  88.075900 1864.000000 32
  91.054300 1210.000000 21
  92.025800 774.000000 13
  94.041600 43217.000000 736
  95.048100 6001.000000 102
  105.044900 12353.000000 210
  106.048100 820.000000 14
  107.049300 2831.000000 48
  109.065000 58648.000000 999
  110.068300 4598.000000 78
  125.059800 3305.000000 56
  132.101900 2101.000000 36
  135.044200 14273.000000 243
  136.047600 1223.000000 21
  150.112500 1207.000000 21
//