ACCESSION: MSBNK-Keio_Univ-KO001851
RECORD_TITLE: Sulfanilic acid; 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 S073

CH$NAME: Sulfanilate
CH$NAME: Sulfanilic acid
CH$NAME: 4-Aminobenzenesulfonic acid
CH$NAME: 4-Aminobenzenesulfonate
CH$NAME: p-Aminobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₇NO₃S
CH$EXACT_MASS: 173.01466
CH$SMILES: Nc(c1)ccc(c1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
CH$LINK: CAS 121-57-3
CH$LINK: KEGG C06335
CH$LINK: NIKKAJI J2.924F
CH$LINK: PUBCHEM SID:8571
CH$LINK: INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024464

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

MS$FOCUSED_ION: PRECURSOR_M/Z 172
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-cac8f67af5e7d65760ab
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.900 2831686.0 999
  81.400 34653.5 12
  107.000 54455.5 19
//