ACCESSION: MSBNK-LCSB-LU048753
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 45; 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 4466
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 15544038.49219
MS$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$SPLASH: splash10-03dj-0900000000-8117b3915bfc75f859ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 0.65
57.9757 CNS- 1 57.9757 -0.3
65.0033 C4HO- 1 65.0033 0.13
70.9836 C2HNS- 1 70.9835 0.74
71.9914 C2H2NS- 1 71.9913 0.9
79.0302 C4H3N2- 1 79.0302 0.24
80.9806 C4HS- 1 80.9804 2.29
84.0093 C3H2NO2- 1 84.0091 2.36
86.007 C3H4NS- 1 86.007 0.05
91.0553 C7H7- 1 91.0553 -0.08
96.9993 C4H3NS- 1 96.9992 1.43
97.9944 C3H2N2S- 1 97.9944 -0.27
101.0398 C8H5- 2 101.0397 0.89
102.035 C7H4N- 2 102.0349 0.91
106.996 C6H3S- 2 106.9961 -0.53
107.9912 C5H2NS- 1 107.9913 -1.46
109.0116 C6H5S- 2 109.0117 -0.88
111.0023 C4H3N2S- 1 111.0022 0.23
112.0102 C4H4N2S- 1 112.0101 1.22
113.0179 C4H5N2S- 1 113.0179 -0.11
116.0506 C8H6N- 3 116.0506 -0.16
118.0663 C8H8N- 2 118.0662 0.43
119.0502 C8H7O- 3 119.0502 -0.38
120.9993 C6H3NS- 2 120.9992 1.14
122.9908 C6H3OS- 2 122.991 -1.43
123.9862 C5H2NOS- 1 123.9863 -0.5
124.994 C5H3NOS- 1 124.9941 -0.83
127.0335 C5H7N2S- 1 127.0335 -0.21
128.0505 C9H6N- 3 128.0506 -0.27
131.0376 C8H5NO- 3 131.0377 -0.35
132.0455 C8H6NO- 3 132.0455 0.03
134.007 C7H4NS- 2 134.007 0.01
134.9909 C7H3OS- 2 134.991 -0.94
135.9863 C6H2NOS- 2 135.9863 0.01
136.0226 C7H6NS- 2 136.0226 -0.39
137.0066 C7H5OS- 2 137.0067 -0.55
138.013 C5H4N3S- 3 138.0131 -1.19
140.0287 C5H6N3S- 3 140.0288 -0.69
144.0455 C9H6NO- 3 144.0455 -0.04
145.0295 C9H5O2- 4 145.0295 -0.09
145.0405 C8H5N2O- 2 145.0407 -1.79
146.0611 C9H8NO- 2 146.0611 -0.21
147.0144 H9N3O2S2- 3 147.0142 1.27
148.0225 C8H6NS- 3 148.0226 -0.65
148.9938 C7H3NOS- 2 148.9941 -1.9
150.9859 C7H3O2S- 3 150.9859 -0.49
151.9811 C6H2NO2S- 1 151.9812 -0.35
160.0405 C9H6NO2- 3 160.0404 0.47
162.002 C8H4NOS- 3 162.0019 0.73
162.0565 C9H8NO2- 2 162.0561 2.48
163.0098 C8H5NOS- 3 163.0097 0.27
164.0175 C8H6NOS- 3 164.0176 -0.08
164.989 C7H3NO2S- 1 164.989 -0.29
172.0405 C10H6NO2- 3 172.0404 0.38
176.989 C8H3NO2S- 2 176.989 0.28
182.0392 C7H8N3OS- 4 182.0394 -0.74
192.0125 C9H6NO2S- 2 192.0125 0.02
199.0388 C10H5N3O2- 3 199.0387 0.54
200.0461 C10H6N3O2- 3 200.0466 -2.27
208.0877 C13H10N3- 2 208.088 -1.51
210.023 C9H8NO3S- 2 210.023 -0.28
214.0623 C11H8N3O2- 2 214.0622 0.26
217.0439 C11H9N2OS- 3 217.0441 -0.89
240.0776 C13H10N3O2- 1 240.0779 -1.01
243.0469 C12H9N3OS- 3 243.0472 -1.32
252.0778 C14H10N3O2- 1 252.0779 -0.2
271.0422 C13H9N3O2S- 1 271.0421 0.24
286.0656 C14H12N3O2S- 1 286.0656 -0.02
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
56.9805 5756.3 2
57.9757 20690.4 7
65.0033 5148 1
70.9836 3358.1 1
71.9914 10118.3 3
79.0302 12013.5 4
80.9806 2960 1
84.0093 2676.3 1
86.007 37113.3 13
91.0553 9736.9 3
96.9993 3857.7 1
97.9944 9492.7 3
101.0398 3617.1 1
102.035 6580.6 2
106.996 22935.4 8
107.9912 4845.6 1
109.0116 21014.2 7
111.0023 9303.8 3
112.0102 15330.5 5
113.0179 2656382.2 999
116.0506 18398.9 6
118.0663 12820.3 4
119.0502 771157.2 290
120.9993 8121.7 3
122.9908 2802.1 1
123.9862 3528.8 1
124.994 31118.4 11
127.0335 15830.8 5
128.0505 77568.4 29
131.0376 792730.1 298
132.0455 3778.9 1
134.007 36351.2 13
134.9909 17452.5 6
135.9863 24205.8 9
136.0226 99248.7 37
137.0066 3458.6 1
138.013 9753.8 3
140.0287 8560.8 3
144.0455 370483.1 139
145.0295 103691.4 38
145.0405 9463.6 3
146.0611 2232853.8 839
147.0144 4481.6 1
148.0225 45346.1 17
148.9938 28257.1 10
150.9859 56162.7 21
151.9811 26982.1 10
160.0405 17535.9 6
162.002 12372.5 4
162.0565 3874.5 1
163.0098 30588.1 11
164.0175 163848.8 61
164.989 32735.1 12
172.0405 16157.9 6
176.989 38685.6 14
182.0392 12630.2 4
192.0125 279086.8 104
199.0388 4808 1
200.0461 3035.1 1
208.0877 33206.5 12
210.023 41043.3 15
214.0623 7781.8 2
217.0439 15893.7 5
240.0776 9587 3
243.0469 8048.4 3
252.0778 136083.4 51
271.0422 54895.4 20
286.0656 15685.2 5
//
