ACCESSION: MSBNK-BAFG-CSL23111016356
RECORD_TITLE: 5-Aminosalicylic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ue9-9000000000-a4c44deb8859fc98a3f8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  37.0074 3.3 34
  38.0023 1.1 11
  38.0148 3.2 33
  39.023 12.9 134
  50.0149 1.8 18
  51.0228 8.1 84
  52.0181 2.9 30
  52.0298 1.2 12
  53.0015 1.2 12
  53.0386 96.1 999
  54.0336 13.3 138
  55.0177 1 10
  61.0071 1.4 14
  62.0149 4.7 48
  63.0227 5.6 58
  65.0387 1.1 11
  74.0142 3.4 35
  75.0226 5.5 57
  78.0329 1.4 14
  80.0493 69.6 723
  92.048 1 10
  108.044 1.3 13
//