ACCESSION: MSBNK-LCSB-LU048706
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 90; 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 8736
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8735
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 8010587.4375
MS$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$SPLASH: splash10-00xr-9700000000-f2a1629413e660f84aa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.08
54.0337 C3H4N+ 1 54.0338 -1.7
56.0495 C3H6N+ 1 56.0495 0.17
57.0573 C3H7N+ 1 57.0573 -0.28
57.9872 C2H2S+ 1 57.9872 0.2
58.0288 C2H4NO+ 1 58.0287 0.55
58.9951 C2H3S+ 1 58.995 0.94
59.9664 COS+ 1 59.9664 0.02
59.9902 CH2NS+ 1 59.9902 -0.2
65.0386 C5H5+ 1 65.0386 -0.14
68.9793 C3HS+ 1 68.9793 -1.24
69.0447 C3H5N2+ 1 69.0447 -0.03
70.0287 C3H4NO+ 1 70.0287 0.02
70.9949 C3H3S+ 1 70.995 -1.26
71.0604 C3H7N2+ 1 71.0604 -0.08
71.9903 C2H2NS+ 1 71.9902 1.11
73.0106 C3H5S+ 1 73.0106 -0.41
77.0386 C6H5+ 1 77.0386 0.26
81.0337 C5H5O+ 1 81.0335 2.01
82.0526 C4H6N2+ 1 82.0525 0.42
85.0108 C4H5S+ 1 85.0106 1.34
85.9696 C2NOS+ 1 85.9695 0.51
86.0059 C3H4NS+ 1 86.0059 -0.3
88.0216 C3H6NS+ 1 88.0215 0.53
91.0543 C7H7+ 1 91.0542 0.52
92.0257 C6H4O+ 1 92.0257 0.88
95.0492 C6H7O+ 2 95.0491 0.42
97.0107 C5H5S+ 1 97.0106 0.36
100.0215 C4H6NS+ 1 100.0215 -0.15
104.0255 C7H4O+ 2 104.0257 -1.21
104.0494 C7H6N+ 2 104.0495 -1.04
105.0335 C7H5O+ 2 105.0335 0
105.0448 C6H5N2+ 2 105.0447 0.77
109.0107 C6H5S+ 2 109.0106 0.68
113.0057 C5H5OS+ 2 113.0056 1.55
113.0168 C4H5N2S+ 1 113.0168 0.04
114.0009 C4H4NOS+ 1 114.0008 0.79
115.0325 C4H7N2S+ 1 115.0324 0.31
117.0574 C8H7N+ 3 117.0573 0.6
125.0055 C6H5OS+ 2 125.0056 -0.42
127.0325 C5H7N2S+ 1 127.0324 0.33
135.9979 C7H4OS+ 3 135.9977 1.41
137.0058 C7H5OS+ 3 137.0056 1.98
141.0117 C5H5N2OS+ 1 141.0117 0.09
146.06 C9H8NO+ 3 146.06 -0.17
151.9927 C7H4O2S+ 3 151.9927 0.49
153.0005 C7H5O2S+ 3 153.0005 0.31
164.0161 H10N3O3S2+ 4 164.0158 1.83
168.9954 C7H5O3S+ 3 168.9954 0.08
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0386 25162.7 9
54.0337 4311.3 1
56.0495 50531.2 18
57.0573 7026.6 2
57.9872 6909.8 2
58.0288 18163.6 6
58.9951 15933.6 5
59.9664 22510.9 8
59.9902 42585.4 15
65.0386 34947.1 12
68.9793 5643.9 2
69.0447 46749.2 16
70.0287 86846.3 31
70.9949 17637.4 6
71.0604 10261 3
71.9903 9114.5 3
73.0106 2769104.8 999
77.0386 10339.2 3
81.0337 9111 3
82.0526 7452.6 2
85.0108 6281.3 2
85.9696 15758.7 5
86.0059 26695.5 9
88.0216 516120.8 186
91.0543 26116 9
92.0257 11367.2 4
95.0492 30475.4 10
97.0107 74919.3 27
100.0215 3491.4 1
104.0255 4607.5 1
104.0494 2833.6 1
105.0335 23677.1 8
105.0448 11787.4 4
109.0107 86920.8 31
113.0057 5088.1 1
113.0168 58874.8 21
114.0009 82528.6 29
115.0325 2222301.8 801
117.0574 9659 3
125.0055 18989.9 6
127.0325 6898.1 2
135.9979 8416.8 3
137.0058 18043.2 6
141.0117 579828.9 209
146.06 5622.5 2
151.9927 7216 2
153.0005 41449.2 14
164.0161 5395.6 1
168.9954 11764 4
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