MassBank Record: FIO00302



 Phthalic anhydride; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00302
RECORD_TITLE: Phthalic anhydride; 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] CB132_Phthalic-anhydride_pos_10eV_CB000046.txt

CH$NAME: Phthalic anhydride CH$COMPOUND_CLASS: Non-Natural Product; CH$FORMULA: C8H4O3 CH$EXACT_MASS: 148.01604 CH$SMILES: O=c(o1)c(c2)c(ccc2)c(=O)1 CH$IUPAC: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H CH$LINK: CAS 85-44-9 CH$LINK: CHEMSPIDER 6552 CH$LINK: PUBCHEM 6811
AC$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 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 149.023300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-f7e838d4251a167689d3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 121.028600 1448.000000 24 149.023300 59168.000000 999 150.026800 5715.000000 96 //