ACCESSION: MSBNK-LCSB-LU048703
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 45; 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 487
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8828
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8823
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Meloxicam
CH$NAME: 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13N3O4S2
CH$EXACT_MASS: 351.0347
CH$SMILES: CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
CH$IUPAC: InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
CH$LINK: CAS
71125-38-7
CH$LINK: CHEBI
6741
CH$LINK: KEGG
C08169
CH$LINK: PUBCHEM
CID:54677470
CH$LINK: INCHIKEY
ZRVUJXDFFKFLMG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10442740
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 16.851 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 352.042
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9892652.875
MS$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$SPLASH: splash10-014i-0900000000-cb687fa23a04e9c10f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.1
73.0106 C3H5S+ 1 73.0106 -0.83
88.0216 C3H6NS+ 1 88.0215 0.18
109.0108 C6H5S+ 2 109.0106 1.8
113.0168 C4H5N2S+ 1 113.0168 -0.1
114.0008 C4H4NOS+ 1 114.0008 -0.01
115.0324 C4H7N2S+ 1 115.0324 -0.35
127.0323 C5H7N2S+ 1 127.0324 -0.81
137.0055 C7H5OS+ 2 137.0056 -0.59
141.0116 C5H5N2OS+ 1 141.0117 -0.45
153.0004 C7H5O2S+ 3 153.0005 -0.29
164.0163 C8H6NOS+ 3 164.0165 -1.12
168.9955 C7H5O3S+ 4 168.9954 0.89
184.0539 C7H10N3OS+ 4 184.0539 -0.16
194.0271 C9H8NO2S+ 2 194.027 0.53
210.0219 C9H8NO3S+ 2 210.0219 -0.1
249.0146 C11H9N2OS2+ 4 249.0151 -1.95
265.0102 C11H9N2O2S2+ 3 265.01 0.82
270.044 C14H10N2O2S+ 1 270.0457 -6.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0495 8019.3 1
73.0106 202200.2 34
88.0216 73001.9 12
109.0108 17024.4 2
113.0168 20297.9 3
114.0008 8760.7 1
115.0324 5937566.5 999
127.0323 28170.3 4
137.0055 31518.3 5
141.0116 2264167.8 380
153.0004 112246.9 18
164.0163 40082.1 6
168.9955 17202.1 2
184.0539 12977.8 2
194.0271 23258.3 3
210.0219 38910.9 6
249.0146 6286.5 1
265.0102 14535.8 2
270.044 6310.9 1
//
