ACCESSION: MSBNK-LCSB-LU103306
RECORD_TITLE: Indomethacin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1033
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9602
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9599
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Indomethacin
CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆ClNO₄
CH$EXACT_MASS: 357.0768
CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.541 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5744468.3125
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 2.99.2

PK$SPLASH: splash10-002r-2900000000-4d022042afe7f0aaeca0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.76
  51.023 C4H3+ 1 51.0229 1.07
  53.0022 C3HO+ 2 53.0022 1.04
  55.0179 C3H3O+ 2 55.0178 0.87
  62.9632 CClO+ 1 62.9632 -0.97
  65.0386 C5H5+ 1 65.0386 0.12
  74.0151 C6H2+ 1 74.0151 -0.41
  75.0229 C6H3+ 1 75.0229 -0.37
  76.0307 C6H4+ 1 76.0308 -0.13
  79.0178 C5H3O+ 2 79.0178 -0.39
  80.0256 C5H4O+ 2 80.0257 -0.96
  84.984 C4H2Cl+ 1 84.984 0.51
  86.9996 C4H4Cl+ 1 86.9996 0.52
  88.9788 C3H2ClO+ 1 88.9789 -0.28
  93.0336 C6H5O+ 2 93.0335 0.92
  94.0414 C6H6O+ 2 94.0413 0.45
  98.0364 C5H6O2+ 2 98.0362 1.39
  107.0491 C7H7O+ 2 107.0491 -0.01
  108.0206 C6H4O2+ 2 108.0206 0.6
  108.057 C7H8O+ 2 108.057 0.52
  110.9996 C6H4Cl+ 1 110.9996 0.24
  111.0441 C6H7O2+ 2 111.0441 0.15
  114.9946 C5H4ClO+ 1 114.9945 0.46
  121.0398 C5H10ClO+ 1 121.0415 -14.05
  125.06 C4H12ClNO+ 2 125.0602 -1.37
  128.0025 C6H5ClO+ 1 128.0023 1.14
  129.0102 C6H6ClO+ 1 129.0102 0.2
  131.073 C9H9N+ 1 131.073 0.72
  138.9952 C7H4ClO+ 1 138.9945 4.97
  139.0056 C9HNO+ 1 139.0053 2.52
  140.0028 C7H5ClO+ 1 140.0023 3.21
  159.0677 C10H9NO+ 2 159.0679 -1.12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.0151 25100.6 13
  51.023 33863.4 17
  53.0022 56013.9 29
  55.0179 14013.6 7
  62.9632 6631.1 3
  65.0386 23136.6 12
  74.0151 49025.1 25
  75.0229 632212.6 332
  76.0307 3575.8 1
  79.0178 46865.9 24
  80.0256 6008.7 3
  84.984 34136.1 17
  86.9996 331901.7 174
  88.9788 5163.2 2
  93.0336 36079.6 18
  94.0414 35437.3 18
  98.0364 12286.7 6
  107.0491 5521.9 2
  108.0206 4864.8 2
  108.057 2755.3 1
  110.9996 236717.7 124
  111.0441 119569.2 62
  114.9946 28701.6 15
  121.0398 14960.1 7
  125.06 10714.8 5
  128.0025 32550 17
  129.0102 1061777.6 559
  131.073 54575.1 28
  138.9952 711469.1 374
  139.0056 1897100.4 999
  140.0028 11412.2 6
  159.0677 9066.1 4
//