ACCESSION: MSBNK-Eawag_Additional_Specs-ET300104
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0faj-3900000000-9d46ee0f6df5be365beb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.71
  81.0334 C5H5O+ 1 81.0335 -1.74
  84.0686 C4H8N2+ 1 84.0682 4.2
  96.0804 C6H10N+ 1 96.0808 -3.43
  97.0762 C5H9N2+ 1 97.076 1.5
  98.084 C5H10N2+ 1 98.0838 1.71
  102.0372 C4H8NS+ 1 102.0372 -0.18
  107.0488 C7H7O+ 1 107.0491 -3.14
  121.0756 C7H9N2+ 1 121.076 -3.17
  125.0056 C6H5OS+ 1 125.0056 0.02
  130.056 C5H10N2S+ 1 130.0559 0.47
  130.9821 C7HNS+ 1 130.9824 -2.6
  135.0919 C8H11N2+ 2 135.0917 1.72
  148.0762 C9H10NO+ 1 148.0757 3.77
  177.1027 C10H13N2O+ 1 177.1022 2.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.054 1748.4 38
  81.0334 12574.3 274
  84.0686 2543.4 55
  96.0804 2185.7 47
  97.0762 11373.2 248
  98.084 14445.7 315
  102.0372 45803.6 999
  107.0488 1609.7 35
  121.0756 2517.1 54
  125.0056 34732.2 757
  130.056 24849.1 541
  130.9821 11315.6 246
  135.0919 1788.5 39
  148.0762 2359.1 51
  177.1027 2626.4 57
//