ACCESSION: MSBNK-LCSB-LU048701
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 15; 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 8839
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8837
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 9650909.25
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$SPLASH: splash10-0uxr-0907000000-c0bae8c085219905e80b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0324 C4H7N2S+ 1 115.0324 -0.49
  141.0116 C5H5N2OS+ 1 141.0117 -0.78
  184.0539 C7H10N3OS+ 4 184.0539 -0.16
  194.0274 C9H8NO2S+ 2 194.027 1.87
  210.0225 C9H8NO3S+ 3 210.0219 2.81
  334.0316 C14H12N3O3S2+ 1 334.0315 0.56
  352.0423 C14H14N3O4S2+ 1 352.042 0.84
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  115.0324 3136674.2 861
  141.0116 864519.9 237
  184.0539 159215.3 43
  194.0274 13807.2 3
  210.0225 5313.6 1
  334.0316 12313.6 3
  352.0423 3636867 999
//