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MassBank Record: KO000194

4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000194
RECORD_TITLE: 4-Aminosalicylic 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 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 50 V

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

PK$SPLASH: splash10-00ku-9000000000-58cccd83d40f8fade4dc
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  39.800 128713.0 999
  40.500 34653.5 269
  41.900 29703.0 231
  45.600 19802.0 154
  65.700 59406.0 461
  66.900 19802.0 154
  74.100 9901.0 77
  91.900 24752.5 192
  107.800 14851.5 115
//

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