MassBank Record: ET300104



 RAN-dm; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET300104
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0faj-3900000000-9d46ee0f6df5be365beb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.054 C4H7+ 1 55.0542 -3.71 81.0334 C5H5O+ 1 81.0335 -1.74 84.0686 C4H8N2+ 1 84.0682 4.2 96.0804 C6H10N+ 1 96.0808 -3.43 97.0762 C5H9N2+ 1 97.076 1.5 98.084 C5H10N2+ 1 98.0838 1.71 102.0372 C4H8NS+ 1 102.0372 -0.18 107.0488 C7H7O+ 1 107.0491 -3.14 121.0756 C7H9N2+ 1 121.076 -3.17 125.0056 C6H5OS+ 1 125.0056 0.02 130.056 C5H10N2S+ 1 130.0559 0.47 130.9821 C7HNS+ 1 130.9824 -2.6 135.0919 C8H11N2+ 2 135.0917 1.72 148.0762 C9H10NO+ 1 148.0757 3.77 177.1027 C10H13N2O+ 1 177.1022 2.38 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 55.054 1748.4 38 81.0334 12574.3 274 84.0686 2543.4 55 96.0804 2185.7 47 97.0762 11373.2 248 98.084 14445.7 315 102.0372 45803.6 999 107.0488 1609.7 35 121.0756 2517.1 54 125.0056 34732.2 757 130.056 24849.1 541 130.9821 11315.6 246 135.0919 1788.5 39 148.0762 2359.1 51 177.1027 2626.4 57 //