ACCESSION: MSBNK-Eawag_Additional_Specs-ET300103
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-005a-1900000000-a1baee501e41925e87d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0496 C6H7O+ 1 95.0491 4.54
  97.0761 C5H9N2+ 1 97.076 0.95
  98.0839 C5H10N2+ 1 98.0838 0.38
  102.0373 C4H8NS+ 1 102.0372 0.86
  124.0757 C7H10NO+ 1 124.0757 0.33
  125.0056 C6H5OS+ 1 125.0056 0.2
  130.056 C5H10N2S+ 1 130.0559 0.94
  135.0023 HN5O4+ 1 135.0023 -0.22
  148.0759 C9H10NO+ 1 148.0757 1.71
  165.1022 C9H13N2O+ 2 165.1022 -0.17
  176.0487 C5H10N3O2S+ 1 176.0488 -0.98
  177.1021 C10H13N2O+ 2 177.1022 -0.9
  181.0794 C9H13N2S+ 1 181.0794 -0.04
  191.1179 C11H15N2O+ 2 191.1179 -0.1
  196.9923 C11H3NOS+ 2 196.993 -3.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  95.0496 1811 33
  97.0761 5829.9 106
  98.0839 17185.8 314
  102.0373 24556 449
  124.0757 4075.2 74
  125.0056 40921.9 748
  130.056 54595.5 999
  135.0023 1672.2 30
  148.0759 2174.4 39
  165.1022 6473.4 118
  176.0487 17555.7 321
  177.1021 1873 34
  181.0794 1662.1 30
  191.1179 9158.3 167
  196.9923 6266.7 114
//