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MassBank Record: KO000191

4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000191
RECORD_TITLE: 4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-1900000000-e893f1439cefbeef271a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  35.100 44554.5 6
  59.200 717822.5 103
  60.200 217822.0 31
  65.900 79208.0 11
  66.900 89109.0 13
  88.100 118812.0 17
  89.500 19802.0 3
  93.200 14851.5 2
  107.900 6990106.0 999
  116.400 49505.0 7
  133.800 24752.5 4
  136.800 74257.5 11
  152.100 2683171.0 383
//

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