MassBank MassBank Search Contents Download

MassBank Record: KO000192

4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000192
RECORD_TITLE: 4-Aminosalicylic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-5900000000-09273d1390d26a8def2d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  35.000 103960.5 36
  40.200 99010.0 34
  41.000 19802.0 7
  59.300 371287.5 129
  59.900 64356.5 22
  65.000 34653.5 12
  66.300 559406.5 194
  66.900 306931.0 106
  89.900 64356.5 22
  93.000 54455.5 19
  108.200 2886141.5 999
  122.400 24752.5 9
  137.000 19802.0 7
  151.800 34653.5 12
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze