ACCESSION: MSBNK-Athens_Univ-AU272506
RECORD_TITLE: N-Acetyl mesalazine; LC-ESI-QTOF; MS2; CE: Ramp 17.9-26.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.9-26.8 eV
AC$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 3.436 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$FOCUSED_ION: BASE_PEAK 196.0602
MS$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$SPLASH: splash10-002s-0900000000-f6e5a6d9f0ec2b1f455c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0458 C6H6NO+ 1 108.0444 13.48
  117.0543 C5H9O3+ 1 117.0546 -3.12
  136.0382 C7H6NO2+ 1 136.0393 -7.82
  137.0418 C6[13]CH6NO2+ 1 137.0432 -9.95
  150.0551 C8H8NO2+ 1 150.055 1.04
  152.0692 C8H10NO2+ 1 152.0706 -9.3
  154.0488 C7H8NO3+ 1 154.0499 -6.65
  155.054 C6[13]CH8NO3+ 1 155.0538 1.23
  178.0488 C9H8NO3+ 1 178.0499 -6.2
  179.0521 C8[13]CH8NO3+ 1 179.0538 -9.18
  196.0595 C9H10NO4+ 1 196.0604 -4.85
  197.0658 C8[13]CH10NO4+ 1 197.0643 7.59
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  108.0458 948 61
  117.0543 316 20
  136.0382 15444 999
  137.0418 1176 76
  150.0551 496 32
  152.0692 1112 71
  154.0488 2920 188
  155.054 332 21
  178.0488 12076 781
  179.0521 1044 67
  196.0595 8456 546
  197.0658 676 43
//