ACCESSION: MSBNK-Fiocruz-FIO00524
RECORD_TITLE: m-Anisic-acid; 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] CB243_m-Anisic-acid_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 92.026000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9200000000-dadce70b2d50285cc137
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.038200 172.000000 27
  66.046400 278.000000 44
  77.038800 2601.000000 415
  78.045600 386.000000 62
  79.054100 147.000000 23
  92.026000 6260.000000 999
  93.031400 562.000000 90
  94.041600 5419.000000 865
  95.049000 2507.000000 400
  96.052500 170.000000 27
  105.045000 4992.000000 797
  106.048000 399.000000 64
  108.057100 139.000000 22
  111.044700 108.000000 17
//