MassBank Record: EA019603



 Ranitidine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019603
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 196

CH$NAME: Ranitidine CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro- CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H22N4O3S CH$EXACT_MASS: 314.1413 CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ CH$LINK: CAS 66357-35-5 CH$LINK: CHEBI 8776 CH$LINK: HMDB HMDB01930 CH$LINK: KEGG D00422 CH$LINK: PUBCHEM CID:5039 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N CH$LINK: CHEMSPIDER 4863
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1494 MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-1910000000-c598e7dc2ece622bf853 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0335 C5H5O+ 1 81.0335 -0.51 83.0606 C4H7N2+ 1 83.0604 3.07 88.0215 C3H6NS+ 1 88.0215 -0.3 95.049 C6H7O+ 1 95.0491 -1.49 97.0759 C5H9N2+ 1 97.076 -1.08 98.0838 C5H10N2+ 1 98.0838 -0.71 102.0371 C4H8NS+ 1 102.0372 -0.75 110.0965 C7H12N+ 1 110.0964 0.49 113.0708 C5H9N2O+ 1 113.0709 -1.5 114.0787 C5H10N2O+ 1 114.0788 -0.39 118.0321 C4H8NOS+ 1 118.0321 -0.35 124.0756 C7H10NO+ 1 124.0757 -0.49 125.0055 C6H5OS+ 1 125.0056 -0.34 130.0559 C5H10N2S+ 1 130.0559 -0.47 138.0911 C8H12NO+ 2 138.0913 -1.67 144.0767 C5H10N3O2+ 1 144.0768 -0.16 145.0433 C5H9N2OS+ 1 145.043 1.93 147.0221 C4H7N2O2S+ 1 147.0223 -1.39 153.0369 C8H9OS+ 1 153.0369 0.18 164.0941 C9H12N2O+ 2 164.0944 -1.98 165.102 C9H13N2O+ 2 165.1022 -1.21 167.0639 C8H11N2S+ 1 167.0637 1.04 170.0634 C8H12NOS+ 1 170.0634 0.05 176.0488 C5H10N3O2S+ 2 176.0488 -0.08 177.1024 C10H13N2O+ 2 177.1022 0.68 178.1103 C10H14N2O+ 2 178.1101 1.32 181.0794 C9H13N2S+ 1 181.0794 -0.25 191.1178 C11H15N2O+ 2 191.1179 -0.36 193.0555 C10H11NOS+ 1 193.0556 -0.6 195.0714 C10H13NOS+ 1 195.0712 0.84 215.1215 C10H19N2OS+ 1 215.1213 0.93 224.0977 C11H16N2OS+ 1 224.0978 -0.34 270.0904 C11H16N3O3S+ 1 270.0907 -1.14 315.1491 C13H23N4O3S+ 1 315.1485 1.85 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 81.0335 16152.2 14 83.0606 5316.9 4 88.0215 39290.3 36 95.049 22163.1 20 97.0759 20977 19 98.0838 167858.4 154 102.0371 73054.7 67 110.0965 18833 17 113.0708 4235.2 3 114.0787 20120.1 18 118.0321 7601.1 6 124.0756 232462.7 213 125.0055 130320.4 119 130.0559 295025.1 271 138.0911 35030.3 32 144.0767 165615.8 152 145.0433 9970.7 9 147.0221 7797.1 7 153.0369 29392.2 27 164.0941 15783.6 14 165.102 51462.1 47 167.0639 18526.4 17 170.0634 63088.2 57 176.0488 1086652.6 999 177.1024 9619 8 178.1103 10558.3 9 181.0794 29764.5 27 191.1178 81141.8 74 193.0555 29640.4 27 195.0714 10757.4 9 215.1215 9053.5 8 224.0977 210891.8 193 270.0904 113229.3 104 315.1491 202728 186 //