ACCESSION: MSBNK-CASMI_2016-SM861101
RECORD_TITLE: Indometacin; 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 8611
CH$NAME: Indometacin
CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H16ClNO4
CH$EXACT_MASS: 357.07679
CH$SMILES: COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
CH$LINK: CAS
53-86-1
CH$LINK: CHEBI
49662
CH$LINK: KEGG
C01926
CH$LINK: PUBCHEM
CID:3715
CH$LINK: INCHIKEY
CGIGDMFJXJATDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3584
CH$LINK: COMPTOX
DTXSID9020740
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 12.347 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 559.2601
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841
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$SPLASH: splash10-000i-0901000000-5c9675c7c76c033ffc5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.74
75.0228 C6H3+ 1 75.0229 -1.1
79.0178 C5H3O+ 1 79.0178 -0.23
86.9996 C4H4Cl+ 1 86.9996 0.09
93.0335 C6H5O+ 1 93.0335 0.13
110.9995 C6H4Cl+ 1 110.9996 -0.51
111.0442 C6H7O2+ 2 111.0441 1.39
128.0021 C6H5ClO+ 1 128.0023 -1.74
129.0101 C6H6ClO+ 1 129.0102 -0.19
131.0727 C9H9N+ 1 131.073 -1.94
138.9944 C7H4ClO+ 1 138.9945 -0.51
139.0056 C9HNO+ 1 139.0053 2.32
159.0679 C10H9NO+ 1 159.0679 0.52
174.0914 C11H12NO+ 1 174.0913 0.09
202.0865 C12H12NO2+ 1 202.0863 1.46
220.097 C12H14NO3+ 1 220.0968 0.88
312.0786 C18H15ClNO2+ 1 312.0786 -0.01
358.0841 C19H17ClNO4+ 1 358.0841 0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
51.0231 387753.5 3
75.0228 311514.9 2
79.0178 129007.3 1
86.9996 880373.6 7
93.0335 440674.8 3
110.9995 626014.8 5
111.0442 180379.5 1
128.0021 166961.3 1
129.0101 2663542.2 23
131.0727 204711.6 1
138.9944 114542224 999
139.0056 6750428 58
159.0679 323969.7 2
174.0914 9205125 80
202.0865 179489.8 1
220.097 303839.8 2
312.0786 506831.5 4
358.0841 18462166 161
//
