ACCESSION: MSBNK-EPA-ENTACT_AGILENT001770
RECORD_TITLE: (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid; ESI-QTOF; MS2; CE: 40; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 264.0699876311
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-1900000000-4a26355c0519ef0f3ac9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  32.980444 10.269847 102
  41.998537 10.698614 106
  106.996094 1.282851 12
  108.003919 25.443206 254
  109.011744 99.999997 999
  109.053312 1.123148 11
  110.016199 1.253692 12
  137.006659 1.697771 16
  150.001908 7.368241 73
//