ACCESSION: MSBNK-Keio_Univ-KO000193
RECORD_TITLE: 4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-066r-9200000000-e029b385a8c32e95b6b7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  35.100 49505.0 101
  40.100 178218.0 363
  59.300 163366.5 333
  59.700 34653.5 71
  66.100 490099.5 999
  67.000 133663.5 272
  89.700 64356.5 131
  92.100 34653.5 71
  107.800 287129.0 585
//