ACCESSION: MSBNK-Athens_Univ-AU115203
RECORD_TITLE: Meloxicam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1152

CH$NAME: Meloxicam
CH$NAME: 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃N₃O₄S₂
CH$EXACT_MASS: 351.0347479
CH$SMILES: Cc1cnc(s1)/N=C(/C2=C(c3ccccc3S(=O)(=O)N2C)O)\O
CH$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$LINK: CAS 133687-22-6
CH$LINK: KEGG C08169
CH$LINK: PUBCHEM CID:54677470
CH$LINK: INCHIKEY ZRVUJXDFFKFLMG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442740
CH$LINK: COMPTOX DTXSID1020803

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 352.031
MS$FOCUSED_ION: PRECURSOR_M/Z 352.042
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0006-0900000000-f79d2bd45c77067c33bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0275 C4H5NO3+ 5 115.0264 9.81
  116.0308 H10N3S2+ 5 116.0311 -2.15
  141.0056 C5H3NO4+ 6 141.0057 -0.75
  142.0084 C6H6O2S+ 8 142.0083 1.01
  152.994 C5HN2O4+ 6 152.9931 5.88
  194.0191 C7H4N3O4+ 8 194.0196 -2.63
  210.0153 C8H8N3S2+ 9 210.0154 -0.58
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  115.0275 4700 480
  116.0308 420 42
  141.0056 9772 999
  142.0084 700 71
  152.994 340 34
  194.0191 564 57
  210.0153 496 50
//