ACCESSION: MSBNK-Eawag-EA019601
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-00di-0970000000-8fe41e639371ccd5e039
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0215 C3H6NS+ 1 88.0215 -0.08
  98.0838 C5H10N2+ 1 98.0838 -0.3
  102.0371 C4H8NS+ 1 102.0372 -0.85
  110.096 C7H12N+ 1 110.0964 -3.87
  117.0479 C4H9N2S+ 1 117.0481 -1.5
  124.0756 C7H10NO+ 1 124.0757 -0.33
  125.0046 C4H3N3S+ 1 125.0042 3.2
  130.0558 C5H10N2S+ 1 130.0559 -1.01
  138.0911 C8H12NO+ 2 138.0913 -1.52
  140.107 C8H14NO+ 1 140.107 0
  144.0767 C5H10N3O2+ 1 144.0768 -0.65
  145.0436 C5H9N2OS+ 1 145.043 3.72
  147.0218 C4H7N2O2S+ 1 147.0223 -3.23
  153.0361 C8H9OS+ 2 153.0369 -4.98
  160.054 C5H10N3OS+ 1 160.0539 0.82
  164.0943 C9H12N2O+ 2 164.0944 -0.94
  165.1024 C9H13N2O+ 2 165.1022 0.73
  170.0633 C8H12NOS+ 1 170.0634 -0.66
  176.0488 C5H10N3O2S+ 2 176.0488 -0.31
  188.0488 C6H10N3O2S+ 1 188.0488 -0.07
  191.1181 C11H15N2O+ 2 191.1179 0.84
  193.0553 C10H11NOS+ 1 193.0556 -1.48
  195.0707 C10H13NOS+ 2 195.0712 -2.54
  196.0429 C9H10NO2S+ 1 196.0427 1.14
  210.0874 C9H12N3O3+ 1 210.0873 0.25
  215.121 C10H19N2OS+ 1 215.1213 -1.03
  223.0887 C9H13N5S+ 1 223.0886 0.55
  224.0976 C11H16N2OS+ 1 224.0978 -0.69
  239.0474 C10H11N2O3S+ 1 239.0485 -4.56
  241.1003 C11H17N2O2S+ 1 241.1005 -1.06
  252.0819 C13H16O3S+ 1 252.0815 1.76
  254.1331 C12H20N3OS+ 1 254.1322 3.78
  270.0906 C11H16N3O3S+ 1 270.0907 -0.14
  284.1077 C12H18N3O3S+ 1 284.1063 4.79
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  88.0215 33573.7 28
  98.0838 28904.1 24
  102.0371 19779.5 16
  110.096 11383.6 9
  117.0479 21315 17
  124.0756 684497.5 572
  125.0046 6074.1 5
  130.0558 41934.5 35
  138.0911 63822.5 53
  140.107 12123.3 10
  144.0767 160008.9 133
  145.0436 3791.9 3
  147.0218 9848.3 8
  153.0361 5807.3 4
  160.054 5057.2 4
  164.0943 12959.7 10
  165.1024 13797 11
  170.0633 59018 49
  176.0488 943909.9 789
  188.0488 19727.3 16
  191.1181 22133 18
  193.0553 10412.6 8
  195.0707 6255.8 5
  196.0429 9781.9 8
  210.0874 12744.3 10
  215.121 182637.3 152
  223.0887 4718.2 3
  224.0976 396056.7 331
  239.0474 3699.8 3
  241.1003 92521 77
  252.0819 4863.2 4
  254.1331 5600.6 4
  270.0906 1194915.5 999
  284.1077 5732.9 4
//