MassBank Record: UF412104



 Ranitidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412104
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4121

CH$NAME: Ranitidine CH$NAME: (E)-1-N`-[2-[[5-[(Dimethylamino)methyl]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: KEGG D00422 CH$LINK: PUBCHEM CID:3001055 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N CH$LINK: CHEMSPIDER 2272523
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.861 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 119.107 MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0zq0000000-05f9a8cbabf7dc30eb5d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0496 C6H7O+ 1 95.0491 4.51 98.0843 C5H10N2+ 1 98.0838 4.73 102.0377 C4H8NS+ 1 102.0372 4.86 110.0969 CH18O3S+ 2 110.0971 -1.65 117.0486 C4H9N2S+ 1 117.0481 4.34 122.0971 C2H18O3S+ 1 122.0971 0.09 124.0762 C7H10NO+ 1 124.0757 4.51 125.0061 C6H5OS+ 1 125.0056 4.12 130.0565 C5H10N2S+ 1 130.0559 4.76 144.0775 C7H12O3+ 1 144.0781 -4.26 145.0434 C5H9N2OS+ 1 145.043 2.81 147.0231 C12H3+ 1 147.0229 1.34 153.0374 C8H9OS+ 1 153.0369 3.82 167.0647 C2H9N5O4+ 1 167.0649 -0.93 176.0497 C13H6N+ 3 176.0495 1 181.08 C9H13N2S+ 1 181.0794 3.13 188.05 C8H12O3S+ 1 188.0502 -1.04 199.0713 C8H11N2O4+ 1 199.0713 -0.04 210.0883 C9H12N3O3+ 1 210.0873 4.62 224.0989 C11H16N2OS+ 1 224.0978 4.91 254.1332 C12H20N3OS+ 1 254.1322 4.03 270.092 C11H16N3O3S+ 1 270.0907 4.79 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 95.0496 2620.7 6 98.0843 12731.5 31 102.0377 15160.1 37 110.0969 2879.1 7 117.0486 5715.8 14 122.0971 4208.9 10 124.0762 236736 580 125.0061 2419.2 5 130.0565 16860.9 41 144.0775 53157.8 130 145.0434 1626.2 3 147.0231 4903.8 12 153.0374 2479 6 167.0647 2210.6 5 176.0497 406379.4 996 181.08 4162.7 10 188.05 8895.4 21 199.0713 2394.2 5 210.0883 3545.3 8 224.0989 176224.5 432 254.1332 2108.5 5 270.092 407362.2 999 //