MassBank Record: UF412101



 Ranitidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412101
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4121

CH$NAME: Ranitidine CH$NAME: (E)-1-N`-[2-[[5-[(Dimethylamino)methyl]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: KEGG D00422 CH$LINK: PUBCHEM CID:3001055 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N CH$LINK: CHEMSPIDER 2272523
AC$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.861 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 119.107 MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-7z00000000-2ae676ccc8236775fb31 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0338 C5H5O+ 1 81.0335 4.03 84.0686 C4H8N2+ 1 84.0682 4.56 95.0496 C6H7O+ 1 95.0491 4.67 97.0764 C5H9N2+ 1 97.076 4.27 98.0842 C5H10N2+ 1 98.0838 3.79 101.0298 C4H7NS+ 1 101.0294 4.42 102.0376 C4H8NS+ 1 102.0372 3.74 107.0497 C7H7O+ 1 107.0491 4.89 110.0969 CH18O3S+ 2 110.0971 -2.35 117.0486 C4H9N2S+ 1 117.0481 4.34 118.0326 C4H8NOS+ 1 118.0321 3.95 121.0767 CH15NO3S+ 1 121.0767 -0.49 124.0762 C7H10NO+ 1 124.0757 4.38 125.006 C6H5OS+ 1 125.0056 3.81 130.0564 C5H10N2S+ 1 130.0559 4.05 132.0449 C8H6NO+ 1 132.0444 4.21 135.0924 C2H17NO3S+ 1 135.0924 -0.1 148.0764 C9H10NO+ 1 148.0757 4.99 153.0376 C8H9OS+ 1 153.0369 4.81 164.0952 C9H12N2O+ 1 164.0944 4.68 167.0646 C2H9N5O4+ 1 167.0649 -1.94 176.0496 C13H6N+ 3 176.0495 0.83 177.1031 C10H13N2O+ 1 177.1022 4.92 178.0327 C9H8NOS+ 1 178.0321 3.56 191.1188 C11H15N2O+ 1 191.1179 4.73 192.0485 C10H10NOS+ 1 192.0478 4.02 199.0715 C8H11N2O4+ 1 199.0713 0.73 224.0986 C11H16N2OS+ 1 224.0978 3.75 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 81.0338 24036.6 128 84.0686 6508.7 34 95.0496 6937.8 37 97.0764 36337.6 193 98.0842 55309.3 295 101.0298 3973.7 21 102.0376 187289.2 999 107.0497 5612.4 29 110.0969 18367.2 97 117.0486 4936.8 26 118.0326 3999.7 21 121.0767 6390.4 34 124.0762 10891.3 58 125.006 154397.4 823 130.0564 72788.5 388 132.0449 2083.9 11 135.0924 11078.1 59 148.0764 19297.4 102 153.0376 3585.2 19 164.0952 8986.7 47 167.0646 6603.5 35 176.0496 40700.3 217 177.1031 21598.1 115 178.0327 4509.7 24 191.1188 29196.1 155 192.0485 6562 35 199.0715 2768.6 14 224.0986 3237.5 17 //