ACCESSION: MSBNK-EPA-ENTACT_AGILENT001768
RECORD_TITLE: (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid
CH$NAME: DTXSID3047261
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₅NO₃S
CH$EXACT_MASS: 265.0772640828
CH$SMILES: CC(CC)C(C(O)=O)N1SC2C=CC=CC=2C1=O
CH$IUPAC: InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)
CH$LINK: CAS 177785-47-6
CH$LINK: INCHIKEY FUSYFEXGXRDJNB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:462368

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$FOCUSED_ION: PRECURSOR_M/Z 266.0845405345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0uxr-4930000000-8be2f1717e8a0608e687
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.038577 4.925587 49
  69.069877 53.256144 532
  152.016461 100 999
  152.062052 1.689386 16
  164.016461 3.81197 38
  220.079061 35.69371 356
//