ACCESSION: MSBNK-Athens_Univ-AU272501
RECORD_TITLE: N-Acetyl mesalazine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2725

CH$NAME: N-Acetyl mesalazine
CH$NAME: N-Acetyl-5-aminosalicylic acid
CH$NAME: 5-acetamido-2-hydroxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉NO₄
CH$EXACT_MASS: 195.0531578
CH$SMILES: CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
CH$IUPAC: InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
CH$LINK: CAS 51-59-2
CH$LINK: CHEBI 89810
CH$LINK: PUBCHEM CID:65512
CH$LINK: INCHIKEY GEFDRROBUCULOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58958
CH$LINK: COMPTOX DTXSID80199002

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.427 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 196.0589
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-002b-0900000000-aec01b03ed580049bf0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0381 C7H6NO2+ 1 136.0393 -8.89
  152.0683 C8H10NO2+ 1 152.0706 -15.45
  154.0497 C7H8NO3+ 1 154.0499 -1.08
  178.0487 C9H8NO3+ 1 178.0499 -6.81
  179.0515 C8[13]CH8NO3+ 1 179.0538 -12.63
  195.0504 C9H9NO4+ 1 195.0526 -11.47
  196.059 C9H10NO4+ 1 196.0604 -7.2
  197.0628 C8[13]CH10NO4+ 1 197.0643 -7.75
  198.0638 C9H10NO3[18]O+ 1 198.0652 -7.45
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  136.0381 2800 87
  152.0683 804 25
  154.0497 336 10
  178.0487 20500 642
  179.0515 2384 74
  195.0504 300 9
  196.059 31880 999
  197.0628 2704 84
  198.0638 380 11
//