ACCESSION: MSBNK-LCSB-LU048705
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 75; 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 8780
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8777
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 8473413.5
MS$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$SPLASH: splash10-01b9-4900000000-377740f493b369b0f232
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.94
54.0338 C3H4N+ 1 54.0338 -0.15
56.0495 C3H6N+ 1 56.0495 1.12
57.0574 C3H7N+ 1 57.0573 1.86
57.9872 C2H2S+ 1 57.9872 0.66
58.0288 C2H4NO+ 1 58.0287 0.42
58.995 C2H3S+ 1 58.995 0.1
59.9665 COS+ 1 59.9664 0.85
59.9902 CH2NS+ 1 59.9902 -1.09
65.0386 C5H5+ 1 65.0386 0.92
69.0447 C3H5N2+ 1 69.0447 -0.58
70.0287 C3H4NO+ 1 70.0287 -0.63
70.9949 C3H3S+ 1 70.995 -1.15
71.0604 C3H7N2+ 1 71.0604 0.24
73.0106 C3H5S+ 1 73.0106 -0.1
77.0385 C6H5+ 1 77.0386 -0.43
81.0335 C5H5O+ 1 81.0335 -0.16
82.0526 C4H6N2+ 1 82.0525 0.51
85.0107 C4H5S+ 1 85.0106 0.08
85.9696 C2NOS+ 1 85.9695 0.51
86.0059 C3H4NS+ 1 86.0059 -0.21
88.0216 C3H6NS+ 1 88.0215 0.7
91.0543 C7H7+ 1 91.0542 0.35
92.0258 C6H4O+ 1 92.0257 1.62
95.0493 C6H7O+ 1 95.0491 1.71
97.0107 C5H5S+ 1 97.0106 0.68
100.0215 C4H6NS+ 1 100.0215 -0.45
105.0336 C7H5O+ 2 105.0335 1.16
105.0447 C6H5N2+ 2 105.0447 0.12
109.0107 C6H5S+ 2 109.0106 0.89
113.0056 C5H5OS+ 2 113.0056 0.27
113.0169 C4H5N2S+ 1 113.0168 0.65
114.001 C4H4NOS+ 1 114.0008 1.4
115.0325 C4H7N2S+ 1 115.0324 0.37
117.0575 C8H7N+ 3 117.0573 1.84
118.065 C8H8N+ 3 118.0651 -0.66
121.0286 C7H5O2+ 2 121.0284 1.27
125.0056 C6H5OS+ 2 125.0056 0.49
125.0169 C5H5N2S+ 1 125.0168 0.71
127.0325 C5H7N2S+ 1 127.0324 0.57
135.9978 C7H4OS+ 3 135.9977 0.17
137.0056 C7H5OS+ 3 137.0056 0.64
141.0117 C5H5N2OS+ 1 141.0117 0.2
146.06 C9H8NO+ 3 146.06 -0.06
153.0005 C7H5O2S+ 3 153.0005 0.41
164.0165 C8H6NOS+ 3 164.0165 0.46
168.9954 C7H5O3S+ 3 168.9954 0.17
182.0269 C8H8NO2S+ 2 182.027 -0.77
183.9964 C9H2N3S+ 5 183.9964 -0.06
210.0213 C9H8NO3S+ 2 210.0219 -3.08
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0387 9276.7 2
54.0338 3960.8 1
56.0495 38744.2 10
57.0574 4908.4 1
57.9872 5011 1
58.0288 16326.9 4
58.995 5737.3 1
59.9665 10722.4 2
59.9902 18509.9 4
65.0386 10027.4 2
69.0447 20133.3 5
70.0287 38202.8 10
70.9949 5936.2 1
71.0604 8028.5 2
73.0106 1955163.6 527
77.0385 5103.5 1
81.0335 4370.2 1
82.0526 7370.2 1
85.0107 4994.5 1
85.9696 6858.6 1
86.0059 13907.2 3
88.0216 427342.8 115
91.0543 21610.9 5
92.0258 4152.8 1
95.0493 13013.8 3
97.0107 50035.5 13
100.0215 5215 1
105.0336 19086.2 5
105.0447 7907.5 2
109.0107 81545.2 21
113.0056 7224.9 1
113.0169 57204.1 15
114.001 78943.1 21
115.0325 3705798.5 999
117.0575 6700.3 1
118.065 5946.4 1
121.0286 6469.6 1
125.0056 21596.3 5
125.0169 5355.5 1
127.0325 14500.7 3
135.9978 8295.6 2
137.0056 28517 7
141.0117 1198709 323
146.06 15790.7 4
153.0005 85888.6 23
164.0165 17085.1 4
168.9954 25578.7 6
182.0269 4973.5 1
183.9964 4003.4 1
210.0213 4112.7 1
//
