ACCESSION: MSBNK-Fiocruz-FIO00522
RECORD_TITLE: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 94.041300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-9500000000-abf572c0a09b4666de1e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.038900 6760.000000 175
  78.043400 608.000000 16
  79.054400 1543.000000 40
  88.075800 567.000000 15
  91.054400 839.000000 22
  92.025700 7406.000000 192
  93.030400 649.000000 17
  94.041300 38509.000000 999
  95.048500 11176.000000 290
  96.052200 801.000000 21
  105.044700 22137.000000 574
  106.047800 1717.000000 45
  107.049100 1843.000000 48
  108.056800 1306.000000 34
  109.064700 9007.000000 234
  110.068100 788.000000 20
  125.059600 2742.000000 71
  135.054900 3634.000000 94
//