MassBank Record: EA019614



 Ranitidine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019614
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00di-0970000000-d42ebac033e2666b1a5a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0338 C5H5O+ 1 81.0335 4.06 88.0215 C3H6NS+ 1 88.0215 -0.42 95.0491 C6H7O+ 1 95.0491 -0.75 97.0759 C5H9N2+ 1 97.076 -1.59 98.0838 C5H10N2+ 1 98.0838 -0.2 102.0372 C4H8NS+ 1 102.0372 0.23 110.0964 C7H12N+ 1 110.0964 -0.6 114.0786 C5H10N2O+ 1 114.0788 -1.18 117.048 C4H9N2S+ 1 117.0481 -0.56 118.032 C4H8NOS+ 1 118.0321 -1.28 124.0757 C7H10NO+ 1 124.0757 -0.08 125.0054 C6H5OS+ 1 125.0056 -1.14 130.0558 C5H10N2S+ 1 130.0559 -0.77 138.0912 C8H12NO+ 2 138.0913 -0.73 140.1069 C8H14NO+ 1 140.107 -0.79 144.0767 C5H10N3O2+ 1 144.0768 -0.58 145.0427 C5H9N2OS+ 1 145.043 -2.28 147.0222 C4H7N2O2S+ 2 147.0223 -0.51 153.0368 C8H9OS+ 1 153.0369 -0.67 160.0538 C5H10N3OS+ 1 160.0539 -0.56 164.0943 C9H12N2O+ 2 164.0944 -0.51 165.1019 C9H13N2O+ 2 165.1022 -1.87 170.0633 C8H12NOS+ 1 170.0634 -0.71 176.0488 C5H10N3O2S+ 2 176.0488 -0.02 178.1099 C10H14N2O+ 2 178.1101 -0.7 181.0795 C9H13N2S+ 1 181.0794 0.46 188.0487 C6H10N3O2S+ 1 188.0488 -0.82 191.1177 C11H15N2O+ 2 191.1179 -0.99 193.0555 C10H11NOS+ 1 193.0556 -0.65 195.071 C10H13NOS+ 1 195.0712 -1.21 196.0426 C9H10NO2S+ 1 196.0427 -0.59 210.0872 C9H12N3O3+ 1 210.0873 -0.7 215.1211 C10H19N2OS+ 1 215.1213 -0.61 223.0902 C11H15N2OS+ 1 223.09 1.12 224.0977 C11H16N2OS+ 1 224.0978 -0.34 239.0487 C10H11N2O3S+ 1 239.0485 0.8 241.1003 C11H17N2O2S+ 1 241.1005 -0.98 254.1313 C12H20N3OS+ 1 254.1322 -3.34 270.0908 C11H16N3O3S+ 1 270.0907 0.23 284.1062 C12H18N3O3S+ 1 284.1063 -0.42 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 81.0338 2202 2 88.0215 17729.7 23 95.0491 4379.4 5 97.0759 2621 3 98.0838 18153.8 23 102.0372 9938.1 12 110.0964 6324.7 8 114.0786 3117.6 4 117.048 10208.1 13 118.032 1855.7 2 124.0757 432192.8 561 125.0054 5798.4 7 130.0558 24818.1 32 138.0912 38779.2 50 140.1069 5221.9 6 144.0767 104436.4 135 145.0427 3205.4 4 147.0222 6167.7 8 153.0368 3017.7 3 160.0538 5389.3 7 164.0943 6252.8 8 165.1019 8736.7 11 170.0633 30441.6 39 176.0488 579360.3 753 178.1099 2419.6 3 181.0795 3293.9 4 188.0487 15307.8 19 191.1177 11616.2 15 193.0555 5248.3 6 195.071 3736.2 4 196.0426 4722.6 6 210.0872 5411.3 7 215.1211 112598.5 146 223.0902 2776.4 3 224.0977 233140.3 303 239.0487 1832.3 2 241.1003 46743.5 60 254.1313 2222.1 2 270.0908 768515.1 999 284.1062 3897.9 5 //