MassBank Record: ET300102



 RAN-dm; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET300102
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-004i-1910000000-9cea1041aa3d999988d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 88.0216 C3H6NS+ 1 88.0215 0.09 98.084 C5H10N2+ 1 98.0838 1.24 102.0369 C4H8NS+ 1 102.0372 -2.43 124.0757 C7H10NO+ 1 124.0757 0.02 125.0056 C6H5OS+ 1 125.0056 0.69 130.056 C5H10N2S+ 1 130.0559 0.35 144.077 C5H10N3O2+ 1 144.0768 2.04 153.037 C8H9OS+ 1 153.0369 0.81 165.1027 C9H13N2O+ 1 165.1022 2.88 170.0638 C8H12NOS+ 1 170.0634 1.99 176.049 C5H10N3O2S+ 1 176.0488 0.75 181.0793 C9H13N2S+ 1 181.0794 -0.38 191.1187 C11H15N2O+ 1 191.1179 4.13 193.0561 C10H11NOS+ 1 193.0556 2.59 196.9926 C11H3NOS+ 2 196.993 -1.99 211.0082 C12H5NOS+ 2 211.0086 -2.1 224.0977 C11H16N2OS+ 1 224.0978 -0.23 270.0904 C11H16N3O3S+ 1 270.0907 -1.07 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 88.0216 6436.8 69 98.084 26023.5 282 102.0369 2276.8 24 124.0757 17894.4 194 125.0056 18477 200 130.056 19155.5 208 144.077 9641.1 104 153.037 1654.5 17 165.1027 1731.3 18 170.0638 2333.3 25 176.049 91919.1 999 181.0793 1820.4 19 191.1187 6759 73 193.0561 2447.8 26 196.9926 11504.3 125 211.0082 3180.3 34 224.0977 15822.7 171 270.0904 2642.6 28 //