MassBank Record: UF412102



 Ranitidine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412102
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 80; 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 80 (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-ez00000000-839171139828c12c8e0b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0338 C5H5O+ 1 81.0335 4.12 84.0684 C4H8N2+ 1 84.0682 2.65 88.0219 C3H6NS+ 1 88.0215 3.96 95.0496 C6H7O+ 1 95.0491 4.75 97.0764 C5H9N2+ 1 97.076 4.27 98.0842 C5H10N2+ 1 98.0838 3.95 101.0297 C4H7NS+ 1 101.0294 3.59 102.0376 C4H8NS+ 1 102.0372 4.04 107.0496 C7H7O+ 1 107.0491 4.04 110.097 CH18O3S+ 1 110.0971 -1.24 117.0485 C4H9N2S+ 1 117.0481 3.43 118.032 C4H8NOS+ 1 118.0321 -1.22 121.0766 CH15NO3S+ 2 121.0767 -1.3 124.0761 C7H10NO+ 1 124.0757 3.22 125.0061 C6H5OS+ 1 125.0056 4.3 130.0565 C5H10N2S+ 1 130.0559 4.76 132.045 C8H6NO+ 1 132.0444 4.79 135.0924 C2H17NO3S+ 1 135.0924 0.24 148.0764 C9H10NO+ 1 148.0757 4.58 177.103 C10H13N2O+ 1 177.1022 4.58 178.0329 C9H8NOS+ 1 178.0321 4.25 181.0801 C9H13N2S+ 1 181.0794 4.05 191.1187 C11H15N2O+ 1 191.1179 4.17 192.0482 C10H10NOS+ 1 192.0478 2.51 199.0708 C8H11N2O4+ 2 199.0713 -2.64 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 81.0338 83934.3 574 84.0684 2390.6 16 88.0219 2112.6 14 95.0496 4412.2 30 97.0764 61745.7 422 98.0842 22397 153 101.0297 2277.3 15 102.0376 146074.8 999 107.0496 29287.2 200 110.097 10675.8 73 117.0485 4293.7 29 118.032 1441.2 9 121.0766 18567.3 126 124.0761 3814.1 26 125.0061 99618.8 681 130.0565 20586.5 140 132.045 12898.8 88 135.0924 22465 153 148.0764 28243.6 193 177.103 11707.3 80 178.0329 6007.7 41 181.0801 2048.8 14 191.1187 1549 10 192.0482 3346.2 22 199.0708 2866.4 19 //