ACCESSION: MSBNK-CASMI_2016-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, 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 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 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
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