ACCESSION: MSBNK-CASMI_2016-SM862104
RECORD_TITLE: 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 8621

CH$NAME: Mesalazine
CH$NAME: 5-Aminosalicylic acid
CH$NAME: 5-amino-2-hydroxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.04259
CH$SMILES: NC1=CC(C(O)=O)=C(O)C=C1
CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
CH$LINK: CAS 89-57-6
CH$LINK: CHEBI 6775
CH$LINK: KEGG D00377
CH$LINK: PUBCHEM CID:4075
CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3933
CH$LINK: COMPTOX DTXSID5024506

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 POSITIVE
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 0.428 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.1959
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0499
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$SPLASH: splash10-0f79-0900000000-db75ae2d436dd6156c91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 2.52
  63.0232 C5H3+ 1 63.0229 4.6
  67.0543 C5H7+ 1 67.0542 0.5
  72.0444 C3H6NO+ 1 72.0444 0.25
  80.0494 C5H6N+ 1 80.0495 -0.57
  81.0334 C5H5O+ 1 81.0335 -0.56
  91.0542 C7H7+ 1 91.0542 -0.59
  92.0494 C6H6N+ 1 92.0495 -0.74
  108.0443 C6H6NO+ 1 108.0444 -0.69
  136.0392 C7H6NO2+ 1 136.0393 -0.94
  154.0498 C7H8NO3+ 1 154.0499 -0.74
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.018 144099.8 5
  63.0232 34599.8 1
  67.0543 346512.2 13
  72.0444 34866.7 1
  80.0494 804088.6 30
  81.0334 29853.3 1
  91.0542 273627.4 10
  92.0494 213718.7 8
  108.0443 5633687.5 215
  136.0392 26173398 999
  154.0498 19279852 735
//