MassBank Record: KO001498

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(Methylthio)acetic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001498
RECORD_TITLE: (Methylthio)acetic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M163

CH$NAME: (Methylthio)acetic acid
CH$NAME: Acetic acid, (methylthio)-
CH$NAME: 2-Methylthioacetic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C3H6O2S
CH$EXACT_MASS: 106.00885
CH$SMILES: OC(=O)CSC
CH$IUPAC: InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
CH$LINK: INCHIKEY HGTBAIVLETUVCG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10179195

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 105
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gvk-9300000000-34d0ee6142dd8e9b71e4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.900 856436.5 999
  59.300 84158.5 98
  61.100 742575.0 866
  73.100 49505.0 58
  104.900 599010.5 699
//