ACCESSION: MSBNK-Athens_Univ-AU111503
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1115

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$EXACT_MASS: 314.1412616
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 315.1484
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0059-0900000000-563bf123943826a4ee15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.047 C4H9N2S+ 3 117.0481 -9.13
  118.0312 C2H6N4S+ 3 118.0308 3.5
  121.0752 C7H9N2+ 3 121.076 -7.1
  125.0048 C4H3N3S+ 3 125.0042 4.54
  127.0004 C6H5O[34]S+ 1 127.0019 -12.21
  129.047 C5H9N2S+ 4 129.0481 -8.21
  130.0551 C5H10N2S+ 3 130.0559 -6.09
  131.0579 C4[13]CH10N2S+ 1 131.0598 -14.49
  133.0515 H11N3O3S+ 4 133.0516 -0.78
  135.0257 C8H7S+ 2 135.0263 -4.12
  135.0903 H15N4O2S+ 5 135.091 -5.38
  136.0739 C6H8N4+ 4 136.0743 -2.98
  137.0824 C6H9N4+ 5 137.0822 1.79
  138.0904 H16N3O3S+ 5 138.0907 -1.99
  144.0757 C5H10N3O2+ 2 144.0768 -7.33
  145.0419 C5H9N2OS+ 3 145.043 -7.31
  146.05 C5H10N2OS+ 3 146.0508 -5.96
  147.0666 C7H7N4+ 5 147.0665 0.79
  147.0903 CH15N4O2S+ 5 147.091 -4.89
  149.0703 H13N4O3S+ 3 149.0703 -0.09
  151.0199 C6H5N3S+ 5 151.0199 -0.05
  152.0273 C6H6N3S+ 5 152.0277 -2.74
  154.0546 C7H10N2S+ 4 154.0559 -8.48
  159.045 C10H7O2+ 4 159.0441 5.97
  163.0855 CH15N4O3S+ 3 163.0859 -2.67
  163.1219 C2H19N4O2S+ 5 163.1223 -2.34
  165.1009 CH17N4O3S+ 3 165.1016 -4.17
  170.0623 C6H10N4S+ 5 170.0621 1.46
  171.0656 C5[13]CH10N4S+ 1 171.066 -2.44
  176.048 C5H10N3O2S+ 5 176.0488 -4.93
  178.0315 C9H8NOS+ 4 178.0321 -3.16
  178.0432 C5H10N3O2[34]S+ 1 178.0452 -10.98
  178.1078 C2H18N4O3S+ 3 178.1094 -9.05
  181.0783 C9H13N2S+ 4 181.0794 -6.08
  182.082 C8[13]CH13N2S+ 1 182.0833 -7
  191.1171 C3H19N4O3S+ 4 191.1172 -0.78
  193.0546 C8H9N4S+ 5 193.0542 1.91
  195.07 C8H11N4S+ 5 195.0699 0.44
  196.0407 C7H8N4OS+ 4 196.0413 -3.47
  207.0941 C11H15N2S+ 3 207.095 -4.7
  209.0729 C10H13N2OS+ 3 209.0743 -6.8
  223.0893 C11H15N2OS+ 2 223.09 -2.9
  224.097 C11H16N2OS+ 2 224.0978 -3.72
  225.1003 C10[13]CH16N2OS+ 1 225.1017 -6.08
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  117.047 2892 8
  118.0312 5340 15
  121.0752 7264 20
  125.0048 277804 786
  127.0004 9192 26
  129.047 10788 30
  130.0551 352864 999
  131.0579 16624 47
  133.0515 4196 11
  135.0257 3024 8
  135.0903 20380 57
  136.0739 1912 5
  137.0824 2228 6
  138.0904 13700 38
  144.0757 8796 24
  145.0419 5296 14
  146.05 2628 7
  147.0666 3548 10
  147.0903 2616 7
  149.0703 8408 23
  151.0199 2460 6
  152.0273 2604 7
  154.0546 5128 14
  159.045 2932 8
  163.0855 13944 39
  163.1219 2008 5
  165.1009 55300 156
  170.0623 20260 57
  171.0656 1956 5
  176.048 305248 864
  178.0315 7376 20
  178.0432 9820 27
  178.1078 14676 41
  181.0783 40700 115
  182.082 4628 13
  191.1171 95900 271
  193.0546 24132 68
  195.07 2960 8
  196.0407 1812 5
  207.0941 2336 6
  209.0729 3504 9
  223.0893 6728 19
  224.097 38812 109
  225.1003 5340 15
//