MassBank Record: SM862204



 N-Acetyl Mesalazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM862204
RECORD_TITLE: N-Acetyl Mesalazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8622

CH$NAME: N-Acetyl Mesalazine CH$NAME: 5-Acetamidosalicylic acid CH$NAME: 5-acetamido-2-hydroxybenzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9NO4 CH$EXACT_MASS: 195.05316 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$LINK: CHEMSPIDER 58958
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.965 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0969 MS$FOCUSED_ION: PRECURSOR_M/Z 196.0604 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004s-0900000000-3d690c93bc0cd137133a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.98 73.0284 C3H5O2+ 1 73.0284 0.09 80.0494 C5H6N+ 1 80.0495 -0.76 81.0335 C5H5O+ 1 81.0335 0.38 92.0495 C6H6N+ 1 92.0495 0.09 93.0335 C6H5O+ 1 93.0335 0.3 108.0443 C6H6NO+ 1 108.0444 -0.48 109.0283 C6H5O2+ 1 109.0284 -1.39 110.06 C6H8NO+ 1 110.06 -0.31 122.0599 C7H8NO+ 1 122.06 -0.92 134.0599 C8H8NO+ 1 134.06 -1.19 136.0392 C7H6NO2+ 1 136.0393 -0.6 137.0232 C7H5O3+ 1 137.0233 -1.13 150.055 C8H8NO2+ 1 150.055 0.29 152.0705 C8H10NO2+ 1 152.0706 -0.45 154.0498 C7H8NO3+ 1 154.0499 -0.34 178.0498 C9H8NO3+ 1 178.0499 -0.43 196.0604 C9H10NO4+ 1 196.0604 -0.17 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 65.0386 20979.2 2 73.0284 48164.2 5 80.0494 168055.8 19 81.0335 41236.7 4 92.0495 38401.9 4 93.0335 14191 1 108.0443 1501616.1 177 109.0283 25740 3 110.06 331427.8 39 122.0599 39796.1 4 134.0599 36609.5 4 136.0392 5748645 680 137.0232 22815 2 150.055 94904.4 11 152.0705 484779.5 57 154.0498 251014.5 29 178.0498 8438411 999 196.0604 4945651 585 //