MassBank Record: SM861152



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


ACCESSION: SM861152
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 3584
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.301 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 402.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 356.0695 MS$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: splash10-08gi-0195000000-7ea82149ddaa783e01df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.0115 C8H6ClO- 1 153.0113 1.2 154.9904 C7H4ClO2- 1 154.9905 -1.08 157.0533 C10H7NO- 1 157.0533 0.05 158.0612 C10H8NO- 1 158.0611 0.11 172.0765 C11H10NO- 1 172.0768 -1.49 243.0285 C11H5N3O4- 1 243.0286 -0.42 243.1052 C18H13N- 1 243.1053 -0.66 253.0301 C15H8ClNO- 2 253.03 0.57 254.0378 C15H9ClNO- 2 254.0378 -0.05 255.0457 C15H10ClNO- 2 255.0456 0.29 257.0253 C14H8ClNO2- 2 257.0249 1.65 268.0538 C16H11ClNO- 2 268.0535 1.32 269.025 C15H8ClNO2- 2 269.0249 0.27 269.0614 C16H12ClNO- 2 269.0613 0.24 270.0692 C16H13ClNO- 2 270.0691 0.28 271.0404 C15H10ClNO2- 2 271.0406 -0.54 272.048 C18H8O3- 2 272.0479 0.52 281.0247 C19H5O3- 2 281.0244 0.85 282.0327 C16H9ClNO2- 2 282.0327 -0.17 284.0479 C19H8O3- 2 284.0479 0.15 284.0855 C17H15ClNO- 1 284.0848 2.48 296.0481 C17H11ClNO2- 1 296.0484 -0.98 297.0561 C17H12ClNO2- 1 297.0562 -0.31 301.0511 C16H12ClNO3- 2 301.0511 -0.05 312.0797 C18H15ClNO2- 1 312.0797 0.17 329.046 C17H12ClNO4- 1 329.046 0.03 351.9759 C16H3ClN3O5- 1 351.9767 -2.17 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 153.0115 26800.9 17 154.9904 12822 8 157.0533 50186.4 33 158.0612 455451 305 172.0765 6883.1 4 243.0285 2999.8 2 243.1052 3132.7 2 253.0301 35026.7 23 254.0378 99961.7 67 255.0457 320712.1 215 257.0253 5719.9 3 268.0538 42385.4 28 269.025 41358.4 27 269.0614 201525.3 135 270.0692 180522.7 121 271.0404 5043.5 3 272.048 38285.7 25 281.0247 19233.2 12 282.0327 781583.4 524 284.0479 12849.5 8 284.0855 14590.7 9 296.0481 19580.8 13 297.0561 719985.9 483 301.0511 24117.4 16 312.0797 1487549.2 999 329.046 12067.7 8 351.9759 3169.7 2 //