MassBank Record: EA019604



 Ranitidine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019604
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$SPLASH: splash10-004i-1900000000-cd58b43d9168d2d35586 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0603 C3H7N2+ 1 71.0604 -0.35 81.0335 C5H5O+ 1 81.0335 -0.14 83.0601 C4H7N2+ 1 83.0604 -2.7 84.0683 C4H8N2+ 1 84.0682 0.6 88.0213 C3H6NS+ 1 88.0215 -2.23 95.049 C6H7O+ 1 95.0491 -1.91 97.076 C5H9N2+ 1 97.076 -0.46 98.0838 C5H10N2+ 1 98.0838 -0.51 102.0372 C4H8NS+ 1 102.0372 -0.07 110.0599 C6H8NO+ 1 110.06 -1.46 110.0965 C7H12N+ 1 110.0964 0.31 114.0791 C5H10N2O+ 1 114.0788 3.21 115.033 C4H7N2S+ 1 115.0324 4.91 117.0483 C4H9N2S+ 1 117.0481 1.92 118.032 C4H8NOS+ 1 118.0321 -0.94 124.0757 C7H10NO+ 1 124.0757 -0.16 125.0055 C6H5OS+ 1 125.0056 -0.1 129.0479 C5H9N2S+ 1 129.0481 -1.44 130.0558 C5H10N2S+ 1 130.0559 -0.54 135.0262 C8H7S+ 1 135.0263 -1.09 135.0918 C8H11N2+ 1 135.0917 0.7 138.0914 C8H12NO+ 1 138.0913 0.5 144.0768 C5H10N3O2+ 1 144.0768 0.05 145.0435 C5H9N2OS+ 1 145.043 3.31 148.0754 C9H10NO+ 2 148.0757 -1.62 149.0707 C8H9N2O+ 2 149.0709 -1.34 153.037 C8H9OS+ 1 153.0369 0.96 154.0563 C7H10N2S+ 1 154.0559 2.72 164.0942 C9H12N2O+ 2 164.0944 -1.49 165.1022 C9H13N2O+ 2 165.1022 -0.36 167.0637 C8H11N2S+ 1 167.0637 -0.15 170.0632 C8H12NOS+ 1 170.0634 -1.18 176.0487 C5H10N3O2S+ 2 176.0488 -0.65 177.1021 C10H13N2O+ 2 177.1022 -0.67 178.032 C9H8NOS+ 1 178.0321 -0.74 178.1105 C10H14N2O+ 1 178.1101 2.5 181.0794 C9H13N2S+ 1 181.0794 -0.25 191.1178 C11H15N2O+ 2 191.1179 -0.73 192.0481 C10H10NOS+ 1 192.0478 2.02 193.0553 C10H11NOS+ 1 193.0556 -1.28 194.0636 C10H12NOS+ 1 194.0634 1.07 209.0742 C10H13N2OS+ 1 209.0743 -0.72 223.0899 C11H15N2OS+ 1 223.09 -0.14 224.0977 C11H16N2OS+ 1 224.0978 -0.43 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 71.0603 4895.1 11 81.0335 69642.8 156 83.0601 16226.8 36 84.0683 14528.6 32 88.0213 16288.8 36 95.049 24177.8 54 97.076 78104.4 175 98.0838 174192.7 391 102.0372 386773.9 869 110.0599 7247.4 16 110.0965 35070.8 78 114.0791 7113 15 115.033 8777.9 19 117.0483 11154.8 25 118.032 18365.3 41 124.0757 50363 113 125.0055 390911.1 878 129.0479 18183.1 40 130.0558 279100 627 135.0262 5643.2 12 135.0918 19739.7 44 138.0914 29617.7 66 144.0768 25641.5 57 145.0435 9720.1 21 148.0754 31025.2 69 149.0707 7749.2 17 153.037 31027.5 69 154.0563 5630.2 12 164.0942 22291.3 50 165.1022 66482.5 149 167.0637 27845.8 62 170.0632 37768.7 84 176.0487 444278 999 177.1021 41282.9 92 178.032 5312.7 11 178.1105 18880.1 42 181.0794 55867.7 125 191.1178 120832.7 271 192.0481 16890.7 37 193.0553 36579.8 82 194.0636 4443.9 9 209.0742 4258.7 9 223.0899 6170.2 13 224.0977 60269.8 135 //