ACCESSION: MSBNK-UFZ-UF412103
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4121

CH$NAME: Ranitidine
CH$NAME: (E)-1-N`-[2-[[5-[(Dimethylamino)methyl]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: KEGG D00422
CH$LINK: PUBCHEM CID:3001055
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 2272523

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.861 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 119.107
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
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 2.2.1

PK$SPLASH: splash10-00di-0970000000-272c202bff43d84dc736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.022 C3H6NS+ 1 88.0215 4.82
  97.0765 C5H9N2+ 1 97.076 4.82
  98.0843 C5H10N2+ 1 98.0838 4.57
  110.0971 CH18O3S+ 1 110.0971 -0.41
  122.0972 C2H18O3S+ 1 122.0971 0.28
  124.0763 C7H10NO+ 1 124.0757 4.81
  125.0062 C6H5OS+ 1 125.0056 4.91
  130.0565 C5H10N2S+ 1 130.0559 4.64
  144.0775 C7H12O3+ 1 144.0781 -3.94
  145.0434 C5H9N2OS+ 1 145.043 2.81
  147.0231 C12H3+ 1 147.0229 1.24
  164.095 C9H12N2O+ 1 164.0944 3.47
  176.0497 C13H6N+ 3 176.0495 1.26
  188.0501 C8H12O3S+ 1 188.0502 -0.39
  210.0881 C9H12N3O3+ 1 210.0873 3.83
  224.0989 C11H16N2OS+ 1 224.0978 4.84
  254.1326 C12H20N3OS+ 1 254.1322 1.69
  270.092 C11H16N3O3S+ 1 270.0907 4.91
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  88.022 12082.9 30
  97.0765 2718.8 6
  98.0843 11616.5 29
  110.0971 3119.3 7
  122.0972 4725.9 11
  124.0763 229899.5 575
  125.0062 1373.3 3
  130.0565 14081.4 35
  144.0775 48899.6 122
  145.0434 1778.9 4
  147.0231 4215.2 10
  164.095 5929.5 14
  176.0497 358118.5 895
  188.0501 8665.6 21
  210.0881 3781 9
  224.0989 153040.3 382
  254.1326 2138.3 5
  270.092 399289.6 999
//