ACCESSION: MSBNK-Fiocruz-FIO00304
RECORD_TITLE: Phthalic anhydride; 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] CB132_Phthalic-anhydride_pos_30eV_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$LINK: PUBCHEM CID:6811
CH$LINK: INCHIKEY LGRFSURHDFAFJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021159

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$FOCUSED_ION: BASE_PEAK 121.039600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1900000000-5ef631afee009d930f31
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.033700 467.000000 177
  111.044200 437.000000 165
  121.039600 2642.000000 999
  122.043200 173.000000 65
  149.023400 713.000000 270
//