ACCESSION: MSBNK-LCSB-LU048702
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 30; 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 8836
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8834
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8309437.9375
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$SPLASH: splash10-014i-0900000000-0374c34d24377d9d3e57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0105 C3H5S+ 1 73.0106 -1.56
  115.0324 C4H7N2S+ 1 115.0324 -0.69
  127.0322 C5H7N2S+ 1 127.0324 -1.83
  141.0116 C5H5N2OS+ 1 141.0117 -0.78
  153.0004 C7H5O2S+ 3 153.0005 -0.79
  156.059 C6H10N3S+ 3 156.059 0.02
  164.016 H10N3O3S2+ 4 164.0158 1.45
  182.0378 C7H8N3OS+ 5 182.0383 -2.38
  184.0539 C7H10N3OS+ 4 184.0539 -0.25
  194.027 C9H8NO2S+ 2 194.027 -0.33
  210.0216 C9H8NO3S+ 3 210.0219 -1.48
  249.0149 C11H9N2OS2+ 4 249.0151 -0.73
  265.0096 C11H9N2O2S2+ 3 265.01 -1.37
  352.0422 C14H14N3O4S2+ 1 352.042 0.5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0105 33025 5
  115.0324 6018808 999
  127.0322 24808.2 4
  141.0116 2229266 370
  153.0004 42790.1 7
  156.059 8838.9 1
  164.016 20858.9 3
  182.0378 12377.6 2
  184.0539 142700.6 23
  194.027 95250.9 15
  210.0216 17328 2
  249.0149 6696.1 1
  265.0096 30121.3 4
  352.0422 76368.6 12
//