ACCESSION: MSBNK-LCSB-LU048704
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 60; 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 8798
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8793
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9784488.3125
MS$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$SPLASH: splash10-014i-1900000000-79504d0359cc92e719f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.86
58.0288 C2H4NO+ 1 58.0287 0.42
59.9902 CH2NS+ 1 59.9902 -0.07
69.0446 C3H5N2+ 1 69.0447 -1.69
70.0287 C3H4NO+ 1 70.0287 -0.96
73.0106 C3H5S+ 1 73.0106 -0.31
86.0059 C3H4NS+ 1 86.0059 0.5
88.0216 C3H6NS+ 1 88.0215 0.44
91.0543 C7H7+ 1 91.0542 0.6
97.0108 C5H5S+ 1 97.0106 1.62
105.0335 C7H5O+ 2 105.0335 0.29
109.0108 C6H5S+ 2 109.0106 1.59
113.0169 C4H5N2S+ 1 113.0168 0.92
114.001 C4H4NOS+ 1 114.0008 1.46
115.0325 C4H7N2S+ 1 115.0324 0.11
118.065 C8H8N+ 3 118.0651 -1.31
125.0057 C6H5OS+ 2 125.0056 0.92
125.0171 C5H5N2S+ 1 125.0168 2.42
127.0325 C5H7N2S+ 1 127.0324 0.15
137.0057 C7H5OS+ 3 137.0056 1.2
141.0117 C5H5N2OS+ 1 141.0117 0.09
143.0274 C5H7N2OS+ 1 143.0274 0.34
146.06 C9H8NO+ 3 146.06 0.04
153.0006 C7H5O2S+ 3 153.0005 0.51
164.0165 C8H6NOS+ 3 164.0165 0.27
168.9953 C7H5O3S+ 3 168.9954 -0.28
182.0276 C8H8NO2S+ 2 182.027 2.92
210.0221 C9H8NO3S+ 2 210.0219 0.7
270.044 C14H10N2O2S+ 1 270.0457 -6.45
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0494 16364.3 3
58.0288 9284.3 1
59.9902 6796.5 1
69.0446 6800.5 1
70.0287 11975.8 2
73.0106 829528.2 168
86.0059 8247.3 1
88.0216 208363 42
91.0543 8559.3 1
97.0108 7681.2 1
105.0335 10921.8 2
109.0108 43029.4 8
113.0169 29177.3 5
114.001 43699.8 8
115.0325 4913859.5 999
118.065 6486.3 1
125.0057 15490.1 3
125.0171 5456.3 1
127.0325 21667.1 4
137.0057 31892.7 6
141.0117 1785728.5 363
143.0274 6773 1
146.06 13210.2 2
153.0006 118438.5 24
164.0165 26862.6 5
168.9953 27044.5 5
182.0276 5502.7 1
210.0221 19075.1 3
270.044 7768.6 1
//
