ACCESSION: MSBNK-LCSB-LU103305
RECORD_TITLE: Indomethacin; LC-ESI-QFT; MS2; CE: 75; 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 9610
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9609
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 5627178.375
MS$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$SPLASH: splash10-000i-1900000000-3f7d042fc5fb7f94640c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.76
51.023 C4H3+ 1 51.0229 0.62
53.0022 C3HO+ 2 53.0022 0.39
55.0179 C3H3O+ 2 55.0178 0.32
62.9632 CClO+ 1 62.9632 0
65.0385 C5H5+ 1 65.0386 -1.41
74.0149 C6H2+ 1 74.0151 -2.57
75.0229 C6H3+ 1 75.0229 -0.67
79.0178 C5H3O+ 2 79.0178 -0.97
80.0255 C5H4O+ 2 80.0257 -1.91
84.984 C4H2Cl+ 1 84.984 -0.03
86.9996 C4H4Cl+ 1 86.9996 0.25
88.979 C3H2ClO+ 1 88.9789 1.69
93.0335 C6H5O+ 2 93.0335 0.01
94.0413 C6H6O+ 2 94.0413 0.28
98.0362 C5H6O2+ 2 98.0362 -0.32
108.0205 C6H4O2+ 2 108.0206 -0.81
108.0568 C7H8O+ 2 108.057 -1.39
110.9995 C6H4Cl+ 1 110.9996 -0.72
111.0441 C6H7O2+ 2 111.0441 0.29
114.9945 C5H4ClO+ 1 114.9945 -0.07
121.0398 C5H10ClO+ 1 121.0415 -13.73
128.0024 C6H5ClO+ 1 128.0023 0.66
129.0101 C6H6ClO+ 1 129.0102 -0.15
131.073 C9H9N+ 1 131.073 0.49
138.9949 C7H4ClO+ 1 138.9945 2.88
139.0053 C9HNO+ 1 139.0053 0.33
140.0027 C7H5ClO+ 1 140.0023 2.55
159.068 C10H9NO+ 2 159.0679 1.08
174.0911 C11H12NO+ 3 174.0913 -1.32
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 20218 12
51.023 30055.9 18
53.0022 15176.2 9
55.0179 10248.6 6
62.9632 5315.8 3
65.0385 9722.3 5
74.0149 13573.2 8
75.0229 156661.2 96
79.0178 29834.7 18
80.0255 4859.7 2
84.984 6892.5 4
86.9996 216925.6 133
88.979 4130 2
93.0335 26391.7 16
94.0413 23945.4 14
98.0362 7114.6 4
108.0205 3004.9 1
108.0568 3816.3 2
110.9995 88369.9 54
111.0441 94315.1 58
114.9945 22916.1 14
121.0398 14428.2 8
128.0024 20979.7 12
129.0101 725798.6 446
131.073 40094.2 24
138.9949 1623971.1 999
139.0053 1465913.2 901
140.0027 10428.5 6
159.068 17161.7 10
174.0911 10694.9 6
//
