ACCESSION: MSBNK-EPA-ENTACT_AGILENT001029
RECORD_TITLE: 2-Tolualdehyde; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Tolualdehyde
CH$NAME: DTXSID1022051
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O
CH$EXACT_MASS: 120.0575148775
CH$SMILES: CC1C=CC=CC=1C=O
CH$IUPAC: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
CH$LINK: CAS 529-20-4
CH$LINK: INCHIKEY BTFQKIATRPGRBS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10722

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 121.0647913292
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-95e684200270bc8ce3c2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.022927 10.92949 109
  41.038577 4.210828 42
  43.054227 2.607547 26
  45.033491 2.563218 25
  51.022927 4.346959 43
  63.994366 6.728367 67
  65.002191 1.028913 10
  65.038577 2.527177 25
  77.038577 4.382732 43
  78.046402 1.048961 10
  91.054227 1.206888 12
  94.041316 100 999
//