ACCESSION: MSBNK-Fiocruz-FIO00523
RECORD_TITLE: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 94.041600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9300000000-6d3d537fa07182bf201c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  66.046500 321.000000 17
  77.038900 5402.000000 292
  78.045000 366.000000 20
  79.054600 594.000000 32
  91.054200 287.000000 15
  92.025900 10737.000000 580
  93.031100 913.000000 49
  94.041600 18507.000000 999
  95.049000 7347.000000 397
  96.052600 465.000000 25
  105.045100 13014.000000 702
  106.048200 981.000000 53
  107.049400 342.000000 18
  108.057100 646.000000 35
  109.064900 918.000000 50
  111.044500 224.000000 12
  125.060100 369.000000 20
  135.055600 555.000000 30
//