ACCESSION: MSBNK-LCSB-LU103304
RECORD_TITLE: Indomethacin; LC-ESI-QFT; MS2; CE: 60; 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 9598
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9596
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 6048585.40625
MS$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$SPLASH: splash10-000i-0900000000-dcda9471cd99221892e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.38
51.023 C4H3+ 1 51.0229 0.47
53.0021 C3HO+ 2 53.0022 -1.12
55.0178 C3H3O+ 2 55.0178 -1.14
74.0149 C6H2+ 1 74.0151 -2.57
75.0228 C6H3+ 1 75.0229 -2.2
79.0178 C5H3O+ 2 79.0178 0.1
86.9996 C4H4Cl+ 1 86.9996 0.08
93.0335 C6H5O+ 2 93.0335 -0.23
94.0413 C6H6O+ 2 94.0413 -0.61
98.0359 C5H6O2+ 2 98.0362 -3.44
110.9994 C6H4Cl+ 1 110.9996 -1.96
111.0441 C6H7O2+ 2 111.0441 0.15
114.9945 C5H4ClO+ 1 114.9945 -0.47
125.06 C4H12ClNO+ 2 125.0602 -1.37
128.0025 C6H5ClO+ 1 128.0023 1.14
129.0101 C6H6ClO+ 1 129.0102 -0.39
131.073 C9H9N+ 1 131.073 0.38
138.9947 C7H4ClO+ 1 138.9945 1.35
139.0044 C9HNO+ 3 139.0053 -6.15
140.0026 C7H5ClO+ 1 140.0023 1.68
159.0678 C10H9NO+ 2 159.0679 -0.16
174.0913 C11H12NO+ 2 174.0913 -0.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0151 10595.7 2
51.023 13354.3 3
53.0021 4493.2 1
55.0178 4765.9 1
74.0149 4852.9 1
75.0228 42468.6 11
79.0178 22050.4 5
86.9996 131767.1 35
93.0335 21243.6 5
94.0413 18229.3 4
98.0359 4417.5 1
110.9994 44385.4 11
111.0441 58557.8 15
114.9945 14660.2 3
125.06 5547.4 1
128.0025 10991.8 2
129.0101 447549.9 119
131.073 33250.3 8
138.9947 3755708 999
139.0044 947545.5 252
140.0026 7839.3 2
159.0678 33545.8 8
174.0913 56412.1 15
//
