ACCESSION: MSBNK-Eawag-EA019608
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 196

CH$NAME: Ranitidine
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-
CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₂N₄O₃S
CH$EXACT_MASS: 314.1413
CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS 66357-35-5
CH$LINK: CHEBI 8776
CH$LINK: HMDB HMDB01930
CH$LINK: KEGG D00422
CH$LINK: PUBCHEM CID:5039
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 4863

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-014i-0009000000-4e5b09bcb0bf176315fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0214 C3H6NS+ 1 88.0215 -1.78
  98.0838 C5H10N2+ 1 98.0838 -0.61
  124.0756 C7H10NO+ 1 124.0757 -0.41
  125.0044 C4H3N3S+ 1 125.0042 1.12
  130.0555 C5H10N2S+ 1 130.0559 -3.16
  144.0766 C5H10N3O2+ 1 144.0768 -1.27
  170.0632 C8H12NOS+ 1 170.0634 -1.3
  176.0486 C5H10N3O2S+ 2 176.0488 -1.05
  188.0492 C6H10N3O2S+ 1 188.0488 1.89
  215.1212 C10H19N2OS+ 1 215.1213 -0.19
  224.0976 C11H16N2OS+ 1 224.0978 -0.83
  241.1006 C11H17N2O2S+ 1 241.1005 0.39
  270.0904 C11H16N3O3S+ 1 270.0907 -0.92
  315.1486 C13H23N4O3S+ 1 315.1485 0.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  88.0214 3868 1
  98.0838 9157.5 4
  124.0756 56958.5 27
  125.0044 4291.5 2
  130.0555 14493.6 6
  144.0766 15485.1 7
  170.0632 5926.9 2
  176.0486 90763.5 43
  188.0492 2721.9 1
  215.1212 6812.6 3
  224.0976 12459.4 5
  241.1006 4205 2
  270.0904 67709 32
  315.1486 2098610.4 999
//