ACCESSION: MSBNK-Keio_Univ-KO000277
RECORD_TITLE: 8-Anilino-1-naphthalene sulfonic 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 A177

CH$NAME: 8-Anilino-1-naphthalene sulfonate
CH$NAME: 1-Anilino-8-naphthalenesulfonate
CH$NAME: 8-Anilino-1-naphthalene sulfonic acid
CH$NAME: ANS
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₃NO₃S
CH$EXACT_MASS: 299.06161
CH$SMILES: c(c3)ccc(c3)Nc(c2)c(c(cc2)1)c(ccc1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
CH$LINK: CAS 82-76-8
CH$LINK: KEGG C11326
CH$LINK: NIKKAJI J4.618C
CH$LINK: PUBCHEM SID:13501
CH$LINK: INCHIKEY FWEOQOXTVHGIFQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7058882

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$FOCUSED_ION: PRECURSOR_M/Z 298
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9220000000-0a72c42bfb56dc661288
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.900 841585.0 999
  96.900 163366.5 194
  111.300 14851.5 18
  142.500 19802.0 24
  156.900 69307.0 82
  158.200 138614.0 165
  216.200 143564.5 170
  218.100 64356.5 76
  234.200 54455.5 65
//