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MassBank Record: FIO00520

m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FIO00520
RECORD_TITLE: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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_METHOD 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$FOCUSED_ION: BASE_PEAK 109.065200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-e0c6a3f7aaa842aa4bad
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  94.041700 4685.000000 53
  109.065200 88845.000000 999
  110.068600 6427.000000 72
  132.102300 932.000000 10
  135.044500 5351.000000 60
  150.112900 7615.000000 86
  151.116100 1167.000000 13
  153.055100 19407.000000 218
  154.058600 1851.000000 21
//

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