MassBank Record: EA273805



 Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA273805
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fc1-2900000000-172e354f769c83206aad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0416 C3H5N+ 1 55.0417 -1.65 56.0495 C3H6N+ 1 56.0495 0.61 61.0108 C2H5S+ 1 61.0106 3.15 81.0335 C5H5O+ 1 81.0335 -0.51 83.0604 C4H7N2+ 1 83.0604 0.43 84.0682 C4H8N2+ 1 84.0682 -0.59 95.0491 C6H7O+ 1 95.0491 0.09 97.076 C5H9N2+ 1 97.076 -0.36 98.0838 C5H10N2+ 1 98.0838 -0.51 101.0293 C4H7NS+ 1 101.0294 -0.91 102.0372 C4H8NS+ 1 102.0372 -0.16 107.0492 C7H7O+ 1 107.0491 0.18 110.0597 C6H8NO+ 1 110.06 -2.64 117.0479 C4H9N2S+ 1 117.0481 -1.84 121.0761 C7H9N2+ 1 121.076 0.62 124.0756 C7H10NO+ 1 124.0757 -0.81 125.0055 C6H5OS+ 1 125.0056 -0.18 129.0483 C5H9N2S+ 1 129.0481 1.51 130.0558 C5H10N2S+ 1 130.0559 -1.08 132.0436 H10N3O3S+ 2 132.0437 -1.2 133.0521 C8H7NO+ 2 133.0522 -0.79 135.0915 C8H11N2+ 2 135.0917 -1.52 148.0756 C9H10NO+ 2 148.0757 -0.27 149.071 C8H9N2O+ 2 149.0709 0.41 151.0199 C6H5N3S+ 1 151.0199 0.2 163.0863 C9H11N2O+ 2 163.0866 -1.53 164.0945 C9H12N2O+ 2 164.0944 0.64 165.1023 C9H13N2O+ 2 165.1022 0.18 167.0631 C8H11N2S+ 1 167.0637 -4.04 176.0488 C5H10N3O2S+ 2 176.0488 -0.14 177.1022 C10H13N2O+ 2 177.1022 -0.28 178.0313 C9H8NOS+ 2 178.0321 -4.61 181.0795 C9H13N2S+ 1 181.0794 0.3 191.1178 C11H15N2O+ 2 191.1179 -0.31 192.0484 C10H10NOS+ 1 192.0478 3.12 223.0889 C11H15N2OS+ 1 223.09 -4.62 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 55.0416 7746.9 34 56.0495 5425.9 24 61.0108 2586.4 11 81.0335 59026.6 263 83.0604 7626.3 34 84.0682 8513.6 38 95.0491 7178.1 32 97.076 68917.8 307 98.0838 67315.2 300 101.0293 4381.7 19 102.0372 223602.2 999 107.0492 17085.4 76 110.0597 6385.8 28 117.0479 7337.4 32 121.0761 10100.5 45 124.0756 13580 60 125.0055 203870.2 910 129.0483 7882.3 35 130.0558 75179.2 335 132.0436 3703 16 133.0521 5608.7 25 135.0915 21063 94 148.0756 37071.4 165 149.071 9289.8 41 151.0199 3869.8 17 163.0863 10647.2 47 164.0945 11221.6 50 165.1023 36958.9 165 167.0631 5807.9 25 176.0488 24530.2 109 177.1022 31362.1 140 178.0313 6681.6 29 181.0795 13263 59 191.1178 27968.5 124 192.0484 8281.6 37 223.0889 3612.1 16 //