ACCESSION: MSBNK-UFZ-UF412104
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-00di-0960000000-05f9a8cbabf7dc30eb5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0496 C6H7O+ 1 95.0491 4.51
  98.0843 C5H10N2+ 1 98.0838 4.73
  102.0377 C4H8NS+ 1 102.0372 4.86
  110.0969 CH18O3S+ 2 110.0971 -1.65
  117.0486 C4H9N2S+ 1 117.0481 4.34
  122.0971 C2H18O3S+ 1 122.0971 0.09
  124.0762 C7H10NO+ 1 124.0757 4.51
  125.0061 C6H5OS+ 1 125.0056 4.12
  130.0565 C5H10N2S+ 1 130.0559 4.76
  144.0775 C7H12O3+ 1 144.0781 -4.26
  145.0434 C5H9N2OS+ 1 145.043 2.81
  147.0231 C12H3+ 1 147.0229 1.34
  153.0374 C8H9OS+ 1 153.0369 3.82
  167.0647 C2H9N5O4+ 1 167.0649 -0.93
  176.0497 C13H6N+ 3 176.0495 1
  181.08 C9H13N2S+ 1 181.0794 3.13
  188.05 C8H12O3S+ 1 188.0502 -1.04
  199.0713 C8H11N2O4+ 1 199.0713 -0.04
  210.0883 C9H12N3O3+ 1 210.0873 4.62
  224.0989 C11H16N2OS+ 1 224.0978 4.91
  254.1332 C12H20N3OS+ 1 254.1322 4.03
  270.092 C11H16N3O3S+ 1 270.0907 4.79
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  95.0496 2620.7 6
  98.0843 12731.5 31
  102.0377 15160.1 37
  110.0969 2879.1 7
  117.0486 5715.8 14
  122.0971 4208.9 10
  124.0762 236736 580
  125.0061 2419.2 5
  130.0565 16860.9 41
  144.0775 53157.8 130
  145.0434 1626.2 3
  147.0231 4903.8 12
  153.0374 2479 6
  167.0647 2210.6 5
  176.0497 406379.4 996
  181.08 4162.7 10
  188.05 8895.4 21
  199.0713 2394.2 5
  210.0883 3545.3 8
  224.0989 176224.5 432
  254.1332 2108.5 5
  270.092 407362.2 999
//