ACCESSION: MSBNK-EPA-ENTACT_AGILENT002502
RECORD_TITLE: Estragole; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Estragole
CH$NAME: DTXSID0020575
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O
CH$EXACT_MASS: 148.0888150051
CH$SMILES: COC1C=CC(CC=C)=CC=1
CH$IUPAC: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
CH$LINK: CAS 140-67-0
CH$LINK: INCHIKEY ZFMSMUAANRJZFM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8815

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 149.0960914568
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-52319ebb1c4df3fbd5ff
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  61.007276 6.847316 68
  62.015101 1.545332 15
  63.994366 16.450341 164
  79.017841 100.000002 999
  79.054227 3.654661 36
  80.025666 2.828865 28
//