ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 58958
CH$LINK: COMPTOX DTXSID80199002

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//