MassBank Record: EA019606



 Ranitidine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019606
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0ugj-3900000000-6bf7695693403dfcd90e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0416 C3H5N+ 1 55.0417 -1.46 56.0493 C3H6N+ 1 56.0495 -2.42 57.0447 C2H5N2+ 1 57.0447 -0.26 58.0651 C3H8N+ 1 58.0651 -0.44 60.003 C2H4S+ 1 60.0028 2.62 61.0106 C2H5S+ 1 61.0106 -0.12 68.0494 C4H6N+ 1 68.0495 -0.82 71.0605 C3H7N2+ 1 71.0604 1.62 79.0544 C6H7+ 1 79.0542 2.07 81.0335 C5H5O+ 1 81.0335 -0.26 82.0649 C5H8N+ 1 82.0651 -2.38 83.0604 C4H7N2+ 1 83.0604 0.79 84.0681 C4H8N2+ 1 84.0682 -1.3 88.0215 C3H6NS+ 1 88.0215 -0.64 91.0539 C7H7+ 1 91.0542 -3.92 94.0413 C6H6O+ 1 94.0413 -0.28 94.0653 C6H8N+ 1 94.0651 2.07 95.0492 C6H7O+ 1 95.0491 0.2 95.0727 C6H9N+ 1 95.073 -2.85 97.076 C5H9N2+ 1 97.076 -0.67 98.0838 C5H10N2+ 1 98.0838 -0.61 101.0292 C4H7NS+ 1 101.0294 -1.6 102.0372 C4H8NS+ 1 102.0372 -0.16 106.0653 C7H8N+ 1 106.0651 2.02 107.0491 C7H7O+ 1 107.0491 -0.29 108.0573 C7H8O+ 1 108.057 3.09 108.0808 C7H10N+ 1 108.0808 -0.15 109.0761 C6H9N2+ 1 109.076 0.87 110.0598 C6H8NO+ 1 110.06 -2.09 110.0964 C7H12N+ 1 110.0964 -0.33 115.0322 C4H7N2S+ 1 115.0324 -2.22 117.0482 C4H9N2S+ 1 117.0481 0.55 118.0651 C8H8N+ 1 118.0651 0.12 120.0812 C8H10N+ 1 120.0808 3.87 121.076 C7H9N2+ 1 121.076 -0.62 122.0601 C7H8NO+ 1 122.06 0.73 124.0756 C7H10NO+ 1 124.0757 -0.65 125.0055 C6H5OS+ 1 125.0056 -0.26 129.0482 C5H9N2S+ 1 129.0481 0.89 130.0558 C5H10N2S+ 1 130.0559 -0.77 133.0521 C8H7NO+ 2 133.0522 -0.64 134.0592 H12N3O3S+ 2 134.0594 -1.33 135.0262 C8H7S+ 1 135.0263 -0.58 135.0917 C8H11N2+ 2 135.0917 -0.04 136.0757 C8H10NO+ 1 136.0757 0.44 147.0682 C9H9NO+ 1 147.0679 2.14 147.091 C9H11N2+ 2 147.0917 -4.86 148.0756 C9H10NO+ 2 148.0757 -0.75 149.0707 C8H9N2O+ 2 149.0709 -1.34 151.0215 C8H7OS+ 1 151.0212 2.04 159.0453 C5H9N3OS+ 1 159.0461 -4.68 163.0864 C9H11N2O+ 2 163.0866 -1.47 165.1023 C9H13N2O+ 2 165.1022 0.25 167.063 C8H11N2S+ 1 167.0637 -4.64 177.1021 C10H13N2O+ 2 177.1022 -0.67 178.0322 C9H8NOS+ 1 178.0321 0.61 181.08 C9H13N2S+ 1 181.0794 3.34 191.1178 C11H15N2O+ 2 191.1179 -0.68 192.0475 C10H10NOS+ 1 192.0478 -1.26 252.0823 C13H16O3S+ 1 252.0815 3.31 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 55.0416 10736.7 24 56.0493 12807.5 29 57.0447 4563.9 10 58.0651 6575.4 15 60.003 3862.3 8 61.0106 12578.9 29 68.0494 7288.9 16 71.0605 4840 11 79.0544 5313 12 81.0335 193943.9 448 82.0649 8722 20 83.0604 18227.1 42 84.0681 11831.5 27 88.0215 8351.3 19 91.0539 6062.3 14 94.0413 4680.1 10 94.0653 12755.5 29 95.0492 19028.7 43 95.0727 4491 10 97.076 164266.2 379 98.0838 75170 173 101.0292 6569.2 15 102.0372 432363.1 999 106.0653 6502.6 15 107.0491 61730.2 142 108.0573 4668.6 10 108.0808 8613.9 19 109.0761 4276.8 9 110.0598 12531.6 28 110.0964 39441.6 91 115.0322 4626.4 10 117.0482 17391.4 40 118.0651 8027.2 18 120.0812 5212.3 12 121.076 48594.3 112 122.0601 6082.9 14 124.0756 12156.6 28 125.0055 309061.7 714 129.0482 19160.5 44 130.0558 78859.2 182 133.0521 23115.1 53 134.0592 5262.3 12 135.0262 8621.8 19 135.0917 56567.9 130 136.0757 4278.1 9 147.0682 9225.4 21 147.091 6438.2 14 148.0756 93256.5 215 149.0707 20960.1 48 151.0215 10229.1 23 159.0453 6587.5 15 163.0864 26595.1 61 165.1023 18341.6 42 167.063 9684.6 22 177.1021 41853 96 178.0322 15737.3 36 181.08 9327 21 191.1178 13094.9 30 192.0475 12056.5 27 252.0823 2680.7 6 //