ACCESSION: MSBNK-BAFG-CSL23111016347
RECORD_TITLE: 5-Aminosalicylic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-01p9-9000000000-2b61b5a9ca34653bf16b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  35.9994 3.5 202
  37.0072 13 750
  38.0028 2 115
  38.015 8.5 490
  39.0228 9.9 571
  40.0183 0.7 40
  41.0027 0.4 23
  41.0255 0.6 34
  44.9968 0.5 28
  49.007 1.5 86
  50.0148 5.7 329
  51.0097 0.5 28
  51.0225 2.8 161
  52.0062 0.6 34
  52.0174 3 173
  53.0019 6.7 386
  53.0125 0.4 23
  53.0384 2.6 150
  54.0333 1.9 109
  59.9996 2.1 121
  61.0067 17.3 999
  62.0147 15.1 871
  63.0222 2.9 167
  73.0066 1.8 103
  74.0145 5.5 317
//