MassBank Record: SM862251



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


ACCESSION: SM862251
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 3.869 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 194.0459 MS$FOCUSED_ION: PRECURSOR_M/Z 194.0459 MS$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: splash10-0udi-0900000000-1e2f1bce4213b28a08b1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.0454 C8H6NO- 1 132.0455 -0.76 134.0245 C7H4NO2- 1 134.0248 -1.63 149.0483 C8H7NO2- 1 149.0482 0.26 150.056 C8H8NO2- 1 150.0561 -0.07 194.0459 C9H8NO4- 1 194.0459 -0.06 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 132.0454 35312.4 6 134.0245 13102.4 2 149.0483 17510.4 2 150.056 5876752.5 999 194.0459 2169411.2 368 //