ACCESSION: MSBNK-LCSB-LU048752
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 4454
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4451
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.796 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 8391904.132813
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$SPLASH: splash10-0002-0910000000-529c04ddf7c1d93ffef8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.007 C3H4NS- 1 86.007 -0.04
  113.0179 C4H5N2S- 1 113.0179 0.43
  118.0664 C8H8N- 2 118.0662 1.27
  119.0503 C8H7O- 3 119.0502 0.19
  124.9941 C5H3NOS- 1 124.9941 0.33
  127.0335 C5H7N2S- 1 127.0335 -0.39
  128.0505 C9H6N- 3 128.0506 -0.62
  131.0377 C8H5NO- 3 131.0377 0.23
  135.9862 C6H2NOS- 2 135.9863 -0.44
  136.0226 C7H6NS- 2 136.0226 -0.28
  140.0289 C5H6N3S- 2 140.0288 1.05
  144.0456 C9H6NO- 3 144.0455 0.48
  145.0296 C9H5O2- 4 145.0295 0.96
  146.0612 C9H8NO- 2 146.0611 0.31
  148.0225 C8H6NS- 3 148.0226 -0.96
  148.9943 C7H3NOS- 2 148.9941 1.17
  150.9859 C7H3O2S- 3 150.9859 -0.08
  151.9811 C6H2NO2S- 1 151.9812 -0.35
  160.0405 C9H6NO2- 3 160.0404 0.47
  163.0101 C8H5NOS- 3 163.0097 2.05
  164.0176 C8H6NOS- 3 164.0176 0.48
  164.9888 C7H3NO2S- 1 164.989 -0.94
  168.0236 C6H6N3OS- 4 168.0237 -0.43
  172.0403 C10H6NO2- 3 172.0404 -0.69
  176.9892 C8H3NO2S- 2 176.989 1.23
  182.0394 C7H8N3OS- 3 182.0394 0.43
  192.0126 C9H6NO2S- 2 192.0125 0.66
  200.047 C10H6N3O2- 4 200.0466 2.07
  208.0878 C13H10N3- 2 208.088 -1.07
  210.0231 C9H8NO3S- 2 210.023 0.23
  214.0619 C11H8N3O2- 2 214.0622 -1.24
  217.0438 C11H9N2OS- 3 217.0441 -1.6
  240.0779 C13H10N3O2- 1 240.0779 0.2
  243.0471 C12H9N3OS- 3 243.0472 -0.51
  252.078 C14H10N3O2- 1 252.0779 0.47
  271.0421 C13H9N3O2S- 1 271.0421 -0.1
  286.0657 C14H12N3O2S- 1 286.0656 0.51
  350.0277 C14H12N3O4S2- 1 350.0275 0.65
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  86.007 4834.1 1
  113.0179 1382218.1 354
  118.0664 4797.8 1
  119.0503 112440.9 28
  124.9941 6973.3 1
  127.0335 11353.4 2
  128.0505 24351 6
  131.0377 456835.8 117
  135.9862 5969.3 1
  136.0226 23622 6
  140.0289 9269.8 2
  144.0456 78443.6 20
  145.0296 58672.1 15
  146.0612 3892924.2 999
  148.0225 19568.5 5
  148.9943 6804.8 1
  150.9859 8680.2 2
  151.9811 6088 1
  160.0405 37578.9 9
  163.0101 6668.8 1
  164.0176 93194.8 23
  164.9888 19039.1 4
  168.0236 10929.5 2
  172.0403 7607.9 1
  176.9892 23144.8 5
  182.0394 46505 11
  192.0126 461525.7 118
  200.047 4074.2 1
  208.0878 4163.3 1
  210.0231 430661.8 110
  214.0619 6189.4 1
  217.0438 21193.7 5
  240.0779 9949.4 2
  243.0471 5704.9 1
  252.078 234011 60
  271.0421 47995.7 12
  286.0657 558653.3 143
  350.0277 9149.3 2
//