ACCESSION: MSBNK-EPA-ENTACT_AGILENT000707
RECORD_TITLE: 3-Thiatetradecanoic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-Thiatetradecanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₆O₂S
CH$EXACT_MASS: 246.165350804
CH$SMILES: CCCCCCCCCCCSCC(O)=O
CH$IUPAC: InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-16-12-13(14)15/h2-12H2,1H3,(H,14,15)
CH$LINK: CAS 116296-31-2
CH$LINK: INCHIKEY CZSSKBQAJULWPY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4420067

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 245.1580743523
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-9000000000-73af4f5bd7a2464cdc2c
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
46.996094 99.999996 999
//