ACCESSION: MSBNK-LCSB-LU048755
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 4468
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4467
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.796 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7839439.207031
MS$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$SPLASH: splash10-02t9-1900000000-b04b23e16746ab6cf392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.82
57.9757 CNS- 1 57.9757 -0.5
58.996 C2H3S- 1 58.9961 -0.88
63.9625 O2S- 1 63.9624 0.11
65.0033 C4HO- 1 65.0033 0.02
65.0145 C3HN2- 1 65.0145 -0.73
65.0397 C5H5- 1 65.0397 0.23
65.9985 C3NO- 1 65.9985 -0.06
71.9914 C2H2NS- 1 71.9913 1.43
75.024 C6H3- 1 75.024 -0.25
79.0302 C4H3N2- 1 79.0302 0.82
81.9757 C3NS- 1 81.9757 -0.22
83.9912 C3H2NS- 1 83.9913 -1.49
86.007 C3H4NS- 1 86.007 0.23
91.0553 C7H7- 1 91.0553 -0.33
92.0254 C4H2N3- 2 92.0254 -0.32
93.0345 C6H5O- 2 93.0346 -1.28
97.9945 C3H2N2S- 1 97.9944 0.43
101.0395 C8H5- 2 101.0397 -1.3
102.0349 C7H4N- 2 102.0349 -0.52
105.0219 C6H3NO- 2 105.022 -1.05
106.9961 C6H3S- 2 106.9961 0.04
107.9914 C5H2NS- 1 107.9913 0.45
109.0117 C6H5S- 2 109.0117 0.03
111.0024 C4H3N2S- 1 111.0022 0.98
112.0101 C4H4N2S- 1 112.0101 -0.01
113.0179 C4H5N2S- 1 113.0179 0.16
116.0504 C8H6N- 3 116.0506 -1.21
118.0411 C6H4N3- 3 118.0411 0.42
119.0502 C8H7O- 3 119.0502 -0.19
120.9992 C6H3NS- 2 120.9992 -0.12
122.9908 C6H3OS- 2 122.991 -1.3
123.9862 C5H2NOS- 1 123.9863 -0.13
124.9939 C5H3NOS- 1 124.9941 -1.69
128.0504 C9H6N- 3 128.0506 -1.22
131.0376 C8H5NO- 3 131.0377 -0.11
132.0455 C8H6NO- 3 132.0455 0.14
134.007 C7H4NS- 2 134.007 0.12
134.9911 C7H3OS- 3 134.991 0.53
135.9864 C6H2NOS- 2 135.9863 0.68
136.0225 C7H6NS- 2 136.0226 -1.29
137.0069 C7H5OS- 3 137.0067 1.46
138.0131 C5H4N3S- 3 138.0131 -0.3
144.0455 C9H6NO- 3 144.0455 -0.15
145.0297 C9H5O2- 4 145.0295 1.28
145.0408 C8H5N2O- 2 145.0407 0.73
146.0612 C9H8NO- 2 146.0611 0.1
148.0225 C8H6NS- 3 148.0226 -0.65
148.9941 C7H3NOS- 2 148.9941 -0.06
150.986 C7H3O2S- 3 150.9859 0.22
151.9812 C6H2NO2S- 1 151.9812 0.06
162.002 C8H4NOS- 3 162.0019 0.35
163.0098 C8H5NOS- 3 163.0097 0.37
164.0177 C8H6NOS- 3 164.0176 0.76
164.9891 C7H3NO2S- 1 164.989 0.64
166.0083 C6H4N3OS- 4 166.0081 1.46
176.989 C8H3NO2S- 2 176.989 0.11
208.0881 C13H10N3- 2 208.088 0.47
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
56.9804 6239.1 17
57.9757 40845.1 113
58.996 2299.9 6
63.9625 5818 16
65.0033 2630 7
65.0145 11905.5 33
65.0397 2764.8 7
65.9985 10299.1 28
71.9914 4237 11
75.024 5843.3 16
79.0302 16267.6 45
81.9757 3393.1 9
83.9912 2858.5 7
86.007 21434.3 59
91.0553 3772.1 10
92.0254 12789.6 35
93.0345 9276 25
97.9945 72182.3 201
101.0395 8848.1 24
102.0349 10275.2 28
105.0219 3238.1 9
106.9961 58262.3 162
107.9914 5414.3 15
109.0117 10631.1 29
111.0024 6027.8 16
112.0101 13909.1 38
113.0179 242182.8 675
116.0504 15882.1 44
118.0411 3322.8 9
119.0502 357953.8 999
120.9992 72597.7 202
122.9908 9695.2 27
123.9862 3425.2 9
124.9939 9373.8 26
128.0504 3086.1 8
131.0376 68878.2 192
132.0455 2485.1 6
134.007 47547.8 132
134.9911 2734.3 7
135.9864 5431.8 15
136.0225 16870.6 47
137.0069 3288.2 9
138.0131 9314.7 25
144.0455 147240.1 410
145.0297 22071.1 61
145.0408 11378 31
146.0612 36427.1 101
148.0225 3402 9
148.9941 11373 31
150.986 6460.2 18
151.9812 7711.1 21
162.002 8213.6 22
163.0098 6348 17
164.0177 6442.6 17
164.9891 6887.7 19
166.0083 2382.4 6
176.989 4009.7 11
208.0881 6810.7 19
//
