MassBank Record: ET300107



 RAN-dm; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET300107
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0ue9-9300000000-c3a262a2873e367e9f16 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.87 56.0495 C3H6N+ 1 56.0495 -0.17 58.9949 C2H3S+ 1 58.995 -2.42 61.0106 C2H5S+ 1 61.0106 -1.01 80.0494 C5H6N+ 1 80.0495 -0.37 81.0335 C5H5O+ 1 81.0335 0.33 93.0571 C6H7N+ 1 93.0573 -2.47 97.0759 C5H9N2+ 1 97.076 -1.73 102.0371 C4H8NS+ 1 102.0372 -1.15 105.0448 C6H5N2+ 1 105.0447 0.37 107.049 C7H7O+ 1 107.0491 -1.29 189.9587 C8NO3S+ 1 189.9593 -3.34 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 53.0386 11153.3 589 56.0495 7436.6 392 58.9949 1887.4 99 61.0106 3255.1 171 80.0494 1693.2 89 81.0335 18912.9 999 93.0571 1869.1 98 97.0759 6259.2 330 102.0371 15354.1 811 105.0448 2405.2 127 107.049 1628 85 189.9587 1548.5 81 //