ACCESSION: MSBNK-LCSB-LU048751
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 4456
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4454
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 NEGATIVE
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 16.796 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 189.0169
MS$FOCUSED_ION: PRECURSOR_M/Z 350.0275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17546668.35938
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$SPLASH: splash10-000i-0392000000-cb7f82f5fb38f101a777
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0091 C3H2NO2- 1 84.0091 0.18
  113.0177 C4H5N2S- 1 113.0179 -1.8
  119.0501 C8H7O- 3 119.0502 -1.02
  131.0374 C8H5NO- 3 131.0377 -1.75
  145.0294 C9H5O2- 4 145.0295 -0.93
  146.0612 C9H8NO- 2 146.0611 0.2
  160.0407 C9H6NO2- 3 160.0404 2
  168.0237 C6H6N3OS- 4 168.0237 -0.15
  182.0395 C7H8N3OS- 3 182.0394 0.77
  192.0125 C9H6NO2S- 2 192.0125 0.26
  210.023 C9H8NO3S- 2 210.023 0.01
  214.0621 C11H8N3O2- 2 214.0622 -0.53
  217.0435 C11H9N2OS- 3 217.0441 -2.86
  252.0781 C14H10N3O2- 1 252.0779 0.89
  286.0656 C14H12N3O2S- 1 286.0656 0.19
  350.0275 C14H12N3O4S2- 1 350.0275 -0.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  84.0091 7363.6 1
  113.0177 114333.7 19
  119.0501 6417.9 1
  131.0374 60636.9 10
  145.0294 7067.9 1
  146.0612 2124108.5 371
  160.0407 25094.9 4
  168.0237 57518.4 10
  182.0395 93968.2 16
  192.0125 83959.2 14
  210.023 1781139.5 311
  214.0621 6866.3 1
  217.0435 6254 1
  252.0781 93665.3 16
  286.0656 5716260 999
  350.0275 2325984.2 406
//