ACCESSION: MSBNK-Eawag_Additional_Specs-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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
//