MassBank Record: ET300103



 RAN-dm; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET300103
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 3001

CH$NAME: RAN-dm CH$NAME: Desmethyl Ranitidine CH$NAME: (E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H20N4O3S CH$EXACT_MASS: 300.1256 CH$SMILES: CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+ CH$LINK: CAS 66357-25-3 CH$LINK: PUBCHEM CID:10380064 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-XYOKQWHBSA-N CH$LINK: CHEMSPIDER 8555507
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.238 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1704 MS$FOCUSED_ION: PRECURSOR_M/Z 301.1329 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-005a-1900000000-a1baee501e41925e87d3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0496 C6H7O+ 1 95.0491 4.54 97.0761 C5H9N2+ 1 97.076 0.95 98.0839 C5H10N2+ 1 98.0838 0.38 102.0373 C4H8NS+ 1 102.0372 0.86 124.0757 C7H10NO+ 1 124.0757 0.33 125.0056 C6H5OS+ 1 125.0056 0.2 130.056 C5H10N2S+ 1 130.0559 0.94 135.0023 HN5O4+ 1 135.0023 -0.22 148.0759 C9H10NO+ 1 148.0757 1.71 165.1022 C9H13N2O+ 2 165.1022 -0.17 176.0487 C5H10N3O2S+ 1 176.0488 -0.98 177.1021 C10H13N2O+ 2 177.1022 -0.9 181.0794 C9H13N2S+ 1 181.0794 -0.04 191.1179 C11H15N2O+ 2 191.1179 -0.1 196.9923 C11H3NOS+ 2 196.993 -3.23 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 95.0496 1811 33 97.0761 5829.9 106 98.0839 17185.8 314 102.0373 24556 449 124.0757 4075.2 74 125.0056 40921.9 748 130.056 54595.5 999 135.0023 1672.2 30 148.0759 2174.4 39 165.1022 6473.4 118 176.0487 17555.7 321 177.1021 1873 34 181.0794 1662.1 30 191.1179 9158.3 167 196.9923 6266.7 114 //