ACCESSION: MSBNK-CASMI_2016-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, 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 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 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
//