ACCESSION: MSBNK-Eawag_Additional_Specs-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
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//