ACCESSION: MSBNK-BAFG-CSL23111016353
RECORD_TITLE: 5-Aminosalicylic acid; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 5-Aminosalicylic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.0426
CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O
CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
CH$LINK: CAS 89-57-6
CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.181 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 154.0499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01p9-9000000000-1a9da695ebf84d5d8d33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  35.9994 4 204
  37.0072 15.4 788
  38.0026 2.1 107
  38.0147 7.8 399
  39.0229 6.6 338
  41.0025 0.4 20
  44.9969 0.6 30
  49.0068 2.3 117
  50.0146 5.3 271
  51.0109 0.7 35
  51.0226 2.2 112
  52.0177 2.1 107
  53.0016 6.7 343
  53.0386 0.9 46
  54.0335 0.9 46
  59.9987 2.7 138
  61.0069 19.5 999
  62.0145 12.2 625
  63.022 1.9 97
  73.0066 2.2 112
  74.0141 4.1 210
//