ACCESSION: MSBNK-Fiocruz-FIO00303
RECORD_TITLE: Phthalic anhydride; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 149.023300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006t-0900000000-8729c4ddd2f4a08dd21e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  93.033300 1168.000000 74
  111.044300 1190.000000 76
  121.028700 11079.000000 704
  122.032300 900.000000 57
  132.101700 316.000000 20
  149.023300 15730.000000 999
  150.026700 1556.000000 99
  167.034000 176.000000 11
//