ACCESSION: MSBNK-LCSB-LU048754
RECORD_TITLE: Meloxicam; LC-ESI-QFT; MS2; CE: 60; 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 4500
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4499
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5650583.635742
MS$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$SPLASH: splash10-03xr-0900000000-26d343c71061127258ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.22
65.0032 C4HO- 1 65.0033 -0.92
65.04 C5H5- 1 65.0397 4.57
71.9914 C2H2NS- 1 71.9913 0.79
79.0301 C4H3N2- 1 79.0302 -0.62
86.0071 C3H4NS- 1 86.007 0.67
91.0553 C7H7- 1 91.0553 0.17
92.0255 C4H2N3- 2 92.0254 0.84
93.0345 C6H5O- 2 93.0346 -0.95
96.9991 C4H3NS- 1 96.9992 -0.46
97.9945 C3H2N2S- 1 97.9944 0.43
101.0396 C8H5- 2 101.0397 -1.15
102.035 C7H4N- 2 102.0349 0.76
105.022 C6H3NO- 2 105.022 -0.39
106.9961 C6H3S- 2 106.9961 -0.11
109.0116 C6H5S- 2 109.0117 -1.09
111.0022 C4H3N2S- 1 111.0022 -0.19
112.0101 C4H4N2S- 1 112.0101 0.67
113.0179 C4H5N2S- 1 113.0179 0.09
116.0506 C8H6N- 3 116.0506 0.57
118.0667 C8H8N- 2 118.0662 4.38
119.0502 C8H7O- 3 119.0502 -0.26
120.9992 C6H3NS- 2 120.9992 0.14
122.991 C6H3OS- 2 122.991 -0.44
124.994 C5H3NOS- 1 124.9941 -0.9
127.0337 C5H7N2S- 1 127.0335 1.54
128.0506 C9H6N- 3 128.0506 0.21
131.0376 C8H5NO- 3 131.0377 -0.23
134.007 C7H4NS- 2 134.007 0.12
134.9909 C7H3OS- 2 134.991 -0.49
135.9862 C6H2NOS- 2 135.9863 -0.44
136.0226 C7H6NS- 2 136.0226 -0.06
138.0131 C5H4N3S- 3 138.0131 -0.63
144.0455 C9H6NO- 3 144.0455 -0.15
145.0294 C9H5O2- 4 145.0295 -0.62
145.0406 C8H5N2O- 2 145.0407 -1.16
146.0611 C9H8NO- 2 146.0611 0
147.0145 H9N3O2S2- 3 147.0142 2.1
148.0228 C8H6NS- 3 148.0226 1.1
148.9938 C7H3NOS- 2 148.9941 -1.59
150.9858 C7H3O2S- 3 150.9859 -0.89
151.9811 C6H2NO2S- 1 151.9812 -0.35
162.0017 C8H4NOS- 3 162.0019 -1.06
163.0099 C8H5NOS- 3 163.0097 0.74
164.0175 C8H6NOS- 3 164.0176 -0.45
164.989 C7H3NO2S- 1 164.989 0.08
176.9889 C8H3NO2S- 2 176.989 -0.58
192.0124 C9H6NO2S- 2 192.0125 -0.53
199.0392 C10H5N3O2- 4 199.0387 2.37
208.0882 C13H10N3- 2 208.088 0.69
252.0778 C14H10N3O2- 1 252.0779 -0.32
271.0428 C13H9N3O2S- 1 271.0421 2.72
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
57.9756 17769 38
65.0032 2420.4 5
65.04 2053.6 4
71.9914 2634.6 5
79.0301 8781.4 19
86.0071 12463.8 27
91.0553 6876.5 15
92.0255 6919.4 15
93.0345 3658 8
96.9991 2447.1 5
97.9945 16342.5 35
101.0396 3421.6 7
102.035 3084.3 6
105.022 2426.8 5
106.9961 29888.7 65
109.0116 10108.9 22
111.0022 3139.5 6
112.0101 11208 24
113.0179 455177.8 999
116.0506 8636.8 18
118.0667 2932.8 6
119.0502 347619.9 762
120.9992 17794 39
122.991 6594.4 14
124.994 10551.6 23
127.0337 2569.8 5
128.0506 12432.6 27
131.0376 131667.4 288
134.007 28128.3 61
134.9909 4707.9 10
135.9862 8310 18
136.0226 25557.3 56
138.0131 6792.1 14
144.0455 137895.9 302
145.0294 30203.3 66
145.0406 6390.9 14
146.0611 151091.2 331
147.0145 1975.3 4
148.0228 6206.9 13
148.9938 13977.7 30
150.9858 14848.9 32
151.9811 11056.8 24
162.0017 5078.5 11
163.0099 7843 17
164.0175 20672.5 45
164.989 7826.2 17
176.9889 7009.6 15
192.0124 15718.3 34
199.0392 3894.7 8
208.0882 10939.2 24
252.0778 7746.4 17
271.0428 4694.2 10
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