ACCESSION: MSBNK-Keio_Univ-KO000190
RECORD_TITLE: 4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:10 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 A129

CH$NAME: 4-Aminosalicylate
CH$NAME: 4-Aminosalicylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.04259
CH$SMILES: Nc(c1)cc(O)c(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
CH$LINK: CAS 65-49-6
CH$LINK: KEGG C02518
CH$LINK: NIKKAJI J4.838K
CH$LINK: PUBCHEM SID:5528
CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022591

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 152
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-9edb9b6028f854f76708
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  34.900 69307.0 5
  59.100 584159.0 38
  59.700 143564.5 9
  88.400 94059.5 6
  91.900 133663.5 9
  108.200 361386.5 24
  136.700 34653.5 2
  152.100 15336649.0 999
//