MassBank Record: EA019612



 Ranitidine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019612
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min AC$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$SPLASH: splash10-0ugj-3900000000-19db1770011ff7821179 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0336 C3H4N+ 1 54.0338 -3.8 55.0416 C3H5N+ 1 55.0417 -0.92 56.0495 C3H6N+ 1 56.0495 -0.1 57.0447 C2H5N2+ 1 57.0447 -0.78 58.065 C3H8N+ 1 58.0651 -1.3 60.0029 C2H4S+ 1 60.0028 1.62 60.9981 CH3NS+ 1 60.9981 0.47 61.0106 C2H5S+ 1 61.0106 -0.45 68.0495 C4H6N+ 1 68.0495 0.8 71.0604 C3H7N2+ 1 71.0604 -0.21 79.0542 C6H7+ 1 79.0542 -0.97 80.0495 C5H6N+ 1 80.0495 -0.07 81.0335 C5H5O+ 1 81.0335 0.11 82.0651 C5H8N+ 1 82.0651 -0.07 83.0603 C4H7N2+ 1 83.0604 -0.3 84.0682 C4H8N2+ 1 84.0682 -0.12 88.0215 C3H6NS+ 1 88.0215 -0.64 91.0542 C7H7+ 1 91.0542 -0.62 94.0412 C6H6O+ 1 94.0413 -1.77 94.0652 C6H8N+ 1 94.0651 0.47 95.0491 C6H7O+ 1 95.0491 -0.43 95.0729 C6H9N+ 1 95.073 -0.11 97.076 C5H9N2+ 1 97.076 -0.15 98.0838 C5H10N2+ 1 98.0838 -0.3 101.0294 C4H7NS+ 1 101.0294 -0.12 102.0372 C4H8NS+ 1 102.0372 0.23 106.0648 C7H8N+ 1 106.0651 -3.16 107.0491 C7H7O+ 1 107.0491 -0.2 108.0568 C7H8O+ 1 108.057 -1.63 108.0807 C7H10N+ 1 108.0808 -1.16 109.0283 C6H5O2+ 1 109.0284 -0.88 109.0762 C6H9N2+ 1 109.076 1.33 110.0601 C6H8NO+ 1 110.06 0.72 110.0964 C7H12N+ 1 110.0964 -0.42 115.0323 C4H7N2S+ 1 115.0324 -1.7 117.0481 C4H9N2S+ 1 117.0481 -0.05 118.0649 C8H8N+ 2 118.0651 -1.74 120.0808 C8H10N+ 1 120.0808 0.62 121.076 C7H9N2+ 1 121.076 -0.2 123.0264 C7H7S+ 1 123.0263 0.67 124.0757 C7H10NO+ 1 124.0757 0.32 125.0056 C6H5OS+ 1 125.0056 0.14 129.048 C5H9N2S+ 1 129.0481 -0.59 130.0559 C5H10N2S+ 1 130.0559 -0.39 131.064 C5H11N2S+ 1 131.0637 2.02 132.0444 C8H6NO+ 2 132.0444 0 133.0522 C8H7NO+ 2 133.0522 -0.04 133.0759 C8H9N2+ 2 133.076 -0.71 134.0602 C8H8NO+ 1 134.06 0.97 134.0843 C8H10N2+ 1 134.0838 3.36 135.0263 C8H7S+ 1 135.0263 -0.35 135.0916 C8H11N2+ 2 135.0917 -0.26 136.0757 C8H10NO+ 2 136.0757 -0.08 137.1072 C8H13N2+ 2 137.1073 -1.06 147.0678 C9H9NO+ 2 147.0679 -0.38 147.0919 C9H11N2+ 1 147.0917 1.46 148.0756 C9H10NO+ 2 148.0757 -0.27 149.0709 C8H9N2O+ 2 149.0709 -0.26 149.1075 C9H13N2+ 1 149.1073 0.91 150.0375 C8H8NS+ 1 150.0372 1.96 150.0921 C9H12NO+ 1 150.0913 4.86 151.0211 C8H7OS+ 1 151.0212 -0.74 159.0459 C5H9N3OS+ 1 159.0461 -1.03 163.0865 C9H11N2O+ 2 163.0866 -0.36 165.1023 C9H13N2O+ 2 165.1022 0.18 167.0637 C8H11N2S+ 1 167.0637 -0.15 176.0495 C13H6N+ 3 176.0495 -0.03 177.1022 C10H13N2O+ 2 177.1022 -0.34 178.032 C9H8NOS+ 1 178.0321 -0.51 181.0793 C9H13N2S+ 1 181.0794 -0.69 191.1179 C11H15N2O+ 2 191.1179 0.21 192.0477 C10H10NOS+ 1 192.0478 -0.42 209.0745 C10H13N2OS+ 1 209.0743 0.72 223.0898 C11H15N2OS+ 1 223.09 -0.85 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 54.0336 2322.4 6 55.0416 10244 30 56.0495 8996.3 26 57.0447 3617.2 10 58.065 5392.2 15 60.0029 3007 8 60.9981 2291.8 6 61.0106 12958.5 38 68.0495 4361.9 12 71.0604 3607.1 10 79.0542 4602.6 13 80.0495 2967.3 8 81.0335 154056.4 453 82.0651 4775.1 14 83.0603 12963.3 38 84.0682 4463.9 13 88.0215 5874 17 91.0542 5001 14 94.0412 3128.1 9 94.0652 6966.1 20 95.0491 15424.1 45 95.0729 6423.8 18 97.076 129617.9 381 98.0838 65879.5 194 101.0294 3443.1 10 102.0372 339062.4 999 106.0648 2854 8 107.0491 40676.2 119 108.0568 4764.3 14 108.0807 8419.8 24 109.0283 2591 7 109.0762 2268.1 6 110.0601 10070.1 29 110.0964 24608 72 115.0323 4808.4 14 117.0481 13256.9 39 118.0649 7751.5 22 120.0808 6474.1 19 121.076 29827.7 87 123.0264 2270.2 6 124.0757 6969.8 20 125.0056 240637.1 709 129.048 10656.8 31 130.0559 53272.4 156 131.064 3110.1 9 132.0444 21840.6 64 133.0522 20569 60 133.0759 2840.1 8 134.0602 5063.7 14 134.0843 2381.8 7 135.0263 4995.1 14 135.0916 44845.8 132 136.0757 3037.6 8 137.1072 2406.9 7 147.0678 11119.8 32 147.0919 5394.8 15 148.0756 66548.2 196 149.0709 18154.9 53 149.1075 2543.3 7 150.0375 2416.9 7 150.0921 2147.5 6 151.0211 7225.3 21 159.0459 5662.4 16 163.0865 23507.6 69 165.1023 16969.6 49 167.0637 9713.6 28 176.0495 7404.6 21 177.1022 34570.1 101 178.032 14218.2 41 181.0793 4937.5 14 191.1179 8821.4 25 192.0477 8273 24 209.0745 3481.9 10 223.0898 2696.8 7 //