ACCESSION: MSBNK-EPA-ENTACT_AGILENT001305
RECORD_TITLE: Arsenobetaine; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0udi-1900000000-66f18cbe1e83b490615d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.921048 13.223177 132
  76.936698 16.93243 169
  88.936698 6.682731 66
  89.944523 1.983436 19
  90.952348 1.60646 16
  91.923788 1.51945 15
  100.936698 31.425205 313
  102.952348 99.999996 999
  103.009863 1.505045 15
  104.967998 49.070909 490
  106.947263 9.88979 98
  119.991473 7.066317 70
  130.947263 4.357243 43
//