ACCESSION: MSBNK-LCSB-LU048756
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 4467
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4465
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.796 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17365484.1582
MS$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$SPLASH: splash10-06dm-5900000000-8e2af56be5806b5cb812
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.75
57.9757 CNS- 1 57.9757 -0.43
58.9961 C2H3S- 1 58.9961 0.67
63.9624 O2S- 1 63.9624 -0.54
65.0145 C3HN2- 1 65.0145 -0.03
65.9985 C3NO- 1 65.9985 0.05
70.9835 C2HNS- 1 70.9835 0.42
71.9913 C2H2NS- 1 71.9913 -0.48
75.024 C6H3- 1 75.024 -0.04
79.0302 C4H3N2- 1 79.0302 -0.14
80.9804 C4HS- 1 80.9804 -0.91
81.9757 C3NS- 1 81.9757 -0.04
83.9913 C3H2NS- 1 83.9913 0.06
86.007 C3H4NS- 1 86.007 0.49
91.0555 C7H7- 1 91.0553 1.43
92.0254 C4H2N3- 1 92.0254 -0.49
93.0346 C6H5O- 2 93.0346 0.36
97.9945 C3H2N2S- 1 97.9944 0.43
101.0397 C8H5- 2 101.0397 -0.02
102.0348 C7H4N- 2 102.0349 -1.41
105.022 C6H3NO- 2 105.022 -0.39
106.9961 C6H3S- 2 106.9961 0.18
107.9914 C5H2NS- 1 107.9913 0.23
109.0117 C6H5S- 2 109.0117 -0.39
111.0022 C4H3N2S- 1 111.0022 -0.05
112.0101 C4H4N2S- 1 112.0101 -0.08
113.0179 C4H5N2S- 1 113.0179 0.09
116.0505 C8H6N- 3 116.0506 -0.42
118.041 C6H4N3- 3 118.0411 -0.29
119.0502 C8H7O- 3 119.0502 -0.26
120.9991 C6H3NS- 2 120.9992 -0.18
122.9906 C6H3OS- 2 122.991 -3.23
124.994 C5H3NOS- 1 124.9941 -0.35
131.0376 C8H5NO- 3 131.0377 -0.23
132.0455 C8H6NO- 3 132.0455 0.26
134.007 C7H4NS- 2 134.007 0.12
134.9916 C7H3OS- 3 134.991 4.26
135.9865 C6H2NOS- 2 135.9863 1.8
136.0225 C7H6NS- 2 136.0226 -0.84
136.9939 C6H3NOS- 2 136.9941 -1.19
138.0133 C5H4N3S- 2 138.0131 1.36
144.0455 C9H6NO- 3 144.0455 -0.15
145.0296 C9H5O2- 4 145.0295 0.86
145.0406 C8H5N2O- 2 145.0407 -0.95
146.0611 C9H8NO- 2 146.0611 0
148.994 C7H3NOS- 2 148.9941 -0.88
151.9809 C6H2NO2S- 1 151.9812 -1.95
162.0019 C8H4NOS- 3 162.0019 0.26
164.9884 C7H3NO2S- 1 164.989 -3.52
208.0876 C13H10N3- 2 208.088 -1.88
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.9804 25483.8 103
57.9757 109727.1 446
58.9961 2678.1 10
63.9624 10292.4 41
65.0145 60912 247
65.9985 20240.3 82
70.9835 8627.2 35
71.9913 2644.6 10
75.024 8493.7 34
79.0302 41389.2 168
80.9804 6227.4 25
81.9757 17410.5 70
83.9913 6443.8 26
86.007 21461.2 87
91.0555 3383.6 13
92.0254 17239.8 70
93.0346 27418.7 111
97.9945 219973.5 894
101.0397 14431.7 58
102.0348 11997.3 48
105.022 6121.8 24
106.9961 97823 397
107.9914 9780.4 39
109.0117 17352.8 70
111.0022 9269.2 37
112.0101 16243.6 66
113.0179 117589.4 478
116.0505 23259.7 94
118.041 9206.9 37
119.0502 245551.9 999
120.9991 153637.4 625
122.9906 13788.9 56
124.994 2476.1 10
131.0376 38787.9 157
132.0455 2734.1 11
134.007 46856.1 190
134.9916 2552.7 10
135.9865 2574.5 10
136.0225 9307.7 37
136.9939 2669.9 10
138.0133 4340.6 17
144.0455 161362 656
145.0296 17252.4 70
145.0406 16472.3 67
146.0611 6555.7 26
148.994 6202.6 25
151.9809 3948.9 16
162.0019 7809.3 31
164.9884 2058.5 8
208.0876 2887.7 11
//
