MassBank Record: EA273710



 Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA273710
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 2737

CH$NAME: Ranitidine-S-oxide CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)sulfinyl)ethyl)-N'-methyl-2-nitro- CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H22N4O4S CH$EXACT_MASS: 330.1362 CH$SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ CH$LINK: CAS 73851-70-4 CH$LINK: PUBCHEM CID:3033889 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N CH$LINK: CHEMSPIDER 2298464
AC$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 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1445 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$SPLASH: splash10-03dr-2900000000-2522318b9d3dabc92a86 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 58.0651 C3H8N+ 1 58.0651 -0.1 66.0465 C5H6+ 1 66.0464 2.1 67.0542 C5H7+ 1 67.0542 -0.1 68.0495 C4H6N+ 1 68.0495 0.65 81.0699 C6H9+ 1 81.0699 0.41 82.0652 C5H8N+ 1 82.0651 0.66 84.0683 C4H8N2+ 1 84.0682 0.6 93.07 C7H9+ 1 93.0699 1.22 94.0414 C6H6O+ 1 94.0413 1 95.0492 C6H7O+ 1 95.0491 0.72 95.0729 C6H9N+ 1 95.073 -0.53 96.0571 C6H8O+ 1 96.057 0.87 97.0761 C5H9N2+ 1 97.076 0.36 98.0839 C5H10N2+ 1 98.0838 0.82 99.0554 C4H7N2O+ 1 99.0553 1.42 102.0372 C4H8NS+ 1 102.0372 -0.07 108.0808 C7H10N+ 1 108.0808 0.22 110.0965 C7H12N+ 1 110.0964 0.86 117.0245 C4H7NOS+ 1 117.0243 1.57 125.0054 C6H5OS+ 1 125.0056 -1.14 130.056 C5H10N2S+ 1 130.0559 0.69 130.0614 C4H8N3O2+ 1 130.0611 1.9 138.0915 C8H12NO+ 1 138.0913 0.79 139.0991 C8H13NO+ 1 139.0992 -0.69 143.0162 C6H7O2S+ 1 143.0161 0.79 146.0509 C5H10N2OS+ 1 146.0508 0.65 147.0587 C5H11N2OS+ 1 147.0587 0.27 176.0489 C13H6N+ 2 176.0495 -3.1 192.0438 C11H4N4+ 3 192.043 4.18 222.0823 C11H14N2OS+ 1 222.0821 0.61 240.0922 C11H16N2O2S+ 1 240.0927 -1.96 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.0494 4047.2 6 58.0651 11328.1 18 66.0465 3613.4 5 67.0542 5322.4 8 68.0495 20756.3 33 81.0699 8984.8 14 82.0652 26636.9 42 84.0683 11053.5 17 93.07 8678.4 13 94.0414 183397.8 292 95.0492 54622.2 87 95.0729 9343.4 14 96.0571 10704.1 17 97.0761 10031 15 98.0839 16987.8 27 99.0554 3759.5 5 102.0372 7453.8 11 108.0808 26929.6 42 110.0965 626616.7 999 117.0245 4286.4 6 125.0054 5678.5 9 130.056 15422.5 24 130.0614 11937.2 19 138.0915 416374.1 663 139.0991 5306.4 8 143.0162 11220.1 17 146.0509 5841 9 147.0587 6317 10 176.0489 6398 10 192.0438 19322.3 30 222.0823 4376.3 6 240.0922 2188.3 3 //