MassBank Record: EA273803



 Ranitidine N-oxide; 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: EA273803
RECORD_TITLE: Ranitidine N-oxide; 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 2738

CH$NAME: Ranitidine N-oxide CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-, N-oxide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H22N4O4S CH$EXACT_MASS: 330.1362 CH$SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ CH$LINK: CAS 73857-20-2 CH$LINK: PUBCHEM CID:3033888 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N CH$LINK: CHEMSPIDER 2298463
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1444 MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435 MS$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$SPLASH: splash10-004i-1910000000-b8c31afab9a44aca651a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0335 C5H5O+ 1 81.0335 0.36 83.0607 C4H7N2+ 1 83.0604 3.92 88.0216 C3H6NS+ 1 88.0215 1.06 95.049 C6H7O+ 1 95.0491 -2.01 97.0761 C5H9N2+ 1 97.076 0.88 98.0839 C5H10N2+ 1 98.0838 0.41 102.0372 C4H8NS+ 1 102.0372 0.42 113.0707 C5H9N2O+ 1 113.0709 -2.21 114.0788 C5H10N2O+ 1 114.0788 0.31 117.0478 C4H9N2S+ 1 117.0481 -2.36 118.0321 C4H8NOS+ 1 118.0321 -0.01 124.0758 C7H10NO+ 1 124.0757 0.56 125.0057 C6H5OS+ 1 125.0056 0.86 130.056 C5H10N2S+ 1 130.0559 0.69 131.0636 C5H11N2S+ 1 131.0637 -0.88 144.0769 C5H10N3O2+ 1 144.0768 0.81 145.0436 C5H9N2OS+ 1 145.043 4.13 147.0592 C5H11N2OS+ 1 147.0587 3.6 153.0371 C8H9OS+ 1 153.0369 1.62 154.0557 C7H10N2S+ 1 154.0559 -1.17 164.0939 CH16N4O3S+ 2 164.0938 1.02 165.1023 C9H13N2O+ 2 165.1022 0.49 167.0639 C8H11N2S+ 1 167.0637 1.16 170.0634 C8H12NOS+ 1 170.0634 -0.13 176.049 C5H10N3O2S+ 2 176.0488 0.89 177.1018 C2H17N4O3S+ 2 177.1016 1.14 178.1108 C10H14N2O+ 1 178.1101 4.35 181.0791 C9H13N2S+ 1 181.0794 -1.36 191.1179 C11H15N2O+ 2 191.1179 0.21 193.0557 C10H11NOS+ 1 193.0556 0.38 195.0713 C10H13NOS+ 1 195.0712 0.53 224.098 C11H16N2OS+ 1 224.0978 1 225.106 C11H17N2OS+ 1 225.1056 1.69 241.0998 C11H17N2O2S+ 1 241.1005 -3.22 270.0909 C11H16N3O3S+ 2 270.0907 0.89 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 81.0335 11459 24 83.0607 3174.3 6 88.0216 13608.2 28 95.049 5432.6 11 97.0761 11821.2 25 98.0839 80324 170 102.0372 38439.9 81 113.0707 3798 8 114.0788 6324.3 13 117.0478 5345.9 11 118.0321 5582.1 11 124.0758 97021.7 206 125.0057 81095.7 172 130.056 131593.2 279 131.0636 8043.5 17 144.0769 73246.9 155 145.0436 7382.9 15 147.0592 7031.3 14 153.0371 15043.6 31 154.0557 2748.6 5 164.0939 8419 17 165.1023 30396.5 64 167.0639 11215.5 23 170.0634 28405.9 60 176.049 470373.2 999 177.1018 4684.4 9 178.1108 4358.9 9 181.0791 14130 30 191.1179 42025.7 89 193.0557 15867.1 33 195.0713 4946.5 10 224.098 102435.9 217 225.106 5260 11 241.0998 4988.6 10 270.0909 62155.3 132 //