ACCESSION: MSBNK-EPA-ENTACT_AGILENT001304
RECORD_TITLE: Arsenobetaine; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Arsenobetaine
CH$NAME: DTXSID0052833
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₁AsO₂
CH$EXACT_MASS: 177.9975011955
CH$SMILES: C[As+](C)(C)CC([O-])=O
CH$IUPAC: InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: CAS 64436-13-1
CH$LINK: INCHIKEY SPTHHTGLGVZZRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:47364

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$FOCUSED_ION: PRECURSOR_M/Z 179.0047776472
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-016r-0900000000-7924e71fc95543575c6b
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  90.952348 1.101951 11
  100.936698 1.007104 10
  102.952348 6.341736 63
  104.967998 25.457938 254
  116.967998 1.387356 13
  118.983648 2.014331 20
  119.991473 99.999999 999
  130.947263 1.397936 13
  135.014948 1.891247 18
  136.994213 9.528525 95
  148.957827 1.753615 17
  160.994213 10.382945 103
  179.004778 64.147355 640
//