MassBank Record: ET300105



 RAN-dm; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET300105
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0ue9-5900000000-4f08ec8742b544435b30 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.68 61.0106 C2H5S+ 1 61.0106 -0.7 81.0335 C5H5O+ 1 81.0335 0.71 83.0604 C4H7N2+ 1 83.0604 -0.27 97.0759 C5H9N2+ 1 97.076 -1.57 98.0838 C5H10N2+ 1 98.0838 -0.94 102.0372 C4H8NS+ 1 102.0372 0.19 107.0494 C7H7O+ 1 107.0491 2.2 121.0756 C7H9N2+ 1 121.076 -3.49 125.0058 C6H5OS+ 1 125.0056 1.97 130.0564 C5H10N2S+ 1 130.0559 3.52 130.9819 C7HNS+ 1 130.9824 -4.23 135.0918 C8H11N2+ 2 135.0917 1.04 184.0492 C8H4N6+ 2 184.0492 -0.06 254.0893 C9H12N5O4+ 1 254.0884 3.47 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0496 2816.1 63 61.0106 3160.4 71 81.0335 30159 683 83.0604 3094 70 97.0759 12378.4 280 98.0838 3736.1 84 102.0372 44075.2 999 107.0494 3145.8 71 121.0756 2244.9 50 125.0058 18018.6 408 130.0564 3087 69 130.9819 8166.6 185 135.0918 2831.6 64 184.0492 1704 38 254.0893 1788.1 40 //