MassBank Record: MSBNK-Keio_Univ-KO001876

Taurine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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ACCESSION: MSBNK-Keio_Univ-KO001876
RECORD_TITLE: Taurine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T004

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CH$NAME: Taurine
CH$NAME: 2-Aminoethanesulfonic acid
CH$NAME: Aminoethylsulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂H₇NO₃S
CH$EXACT_MASS: 125.01466
CH$SMILES: NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
CH$LINK: CAS 107-35-7
CH$LINK: CHEBI 15891
CH$LINK: CHEMPDB TAU
CH$LINK: KEGG C00245
CH$LINK: NIKKAJI J5.056C
CH$LINK: PUBCHEM SID:3544
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021304

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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 50 V

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MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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PK$SPLASH: splash10-001i-9000000000-27d6c7ae55f73bb21b3c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.800 19802.0 3
  78.800 19802.0 3
  80.100 6881195.0 999
  81.100 19802.0 3
//