ACCESSION: MSBNK-Keio_Univ-KO001499
RECORD_TITLE: (Methylthio)acetic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9000000000-a12a394f2b8aebf90b7e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  33.300 44554.5 47
  44.900 64356.5 67
  45.900 955446.5 999
  59.200 69307.0 72
  61.200 44554.5 47
//