ACCESSION: MSBNK-Eawag-EA019603
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-1910000000-c598e7dc2ece622bf853
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0335 C5H5O+ 1 81.0335 -0.51
  83.0606 C4H7N2+ 1 83.0604 3.07
  88.0215 C3H6NS+ 1 88.0215 -0.3
  95.049 C6H7O+ 1 95.0491 -1.49
  97.0759 C5H9N2+ 1 97.076 -1.08
  98.0838 C5H10N2+ 1 98.0838 -0.71
  102.0371 C4H8NS+ 1 102.0372 -0.75
  110.0965 C7H12N+ 1 110.0964 0.49
  113.0708 C5H9N2O+ 1 113.0709 -1.5
  114.0787 C5H10N2O+ 1 114.0788 -0.39
  118.0321 C4H8NOS+ 1 118.0321 -0.35
  124.0756 C7H10NO+ 1 124.0757 -0.49
  125.0055 C6H5OS+ 1 125.0056 -0.34
  130.0559 C5H10N2S+ 1 130.0559 -0.47
  138.0911 C8H12NO+ 2 138.0913 -1.67
  144.0767 C5H10N3O2+ 1 144.0768 -0.16
  145.0433 C5H9N2OS+ 1 145.043 1.93
  147.0221 C4H7N2O2S+ 1 147.0223 -1.39
  153.0369 C8H9OS+ 1 153.0369 0.18
  164.0941 C9H12N2O+ 2 164.0944 -1.98
  165.102 C9H13N2O+ 2 165.1022 -1.21
  167.0639 C8H11N2S+ 1 167.0637 1.04
  170.0634 C8H12NOS+ 1 170.0634 0.05
  176.0488 C5H10N3O2S+ 2 176.0488 -0.08
  177.1024 C10H13N2O+ 2 177.1022 0.68
  178.1103 C10H14N2O+ 2 178.1101 1.32
  181.0794 C9H13N2S+ 1 181.0794 -0.25
  191.1178 C11H15N2O+ 2 191.1179 -0.36
  193.0555 C10H11NOS+ 1 193.0556 -0.6
  195.0714 C10H13NOS+ 1 195.0712 0.84
  215.1215 C10H19N2OS+ 1 215.1213 0.93
  224.0977 C11H16N2OS+ 1 224.0978 -0.34
  270.0904 C11H16N3O3S+ 1 270.0907 -1.14
  315.1491 C13H23N4O3S+ 1 315.1485 1.85
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  81.0335 16152.2 14
  83.0606 5316.9 4
  88.0215 39290.3 36
  95.049 22163.1 20
  97.0759 20977 19
  98.0838 167858.4 154
  102.0371 73054.7 67
  110.0965 18833 17
  113.0708 4235.2 3
  114.0787 20120.1 18
  118.0321 7601.1 6
  124.0756 232462.7 213
  125.0055 130320.4 119
  130.0559 295025.1 271
  138.0911 35030.3 32
  144.0767 165615.8 152
  145.0433 9970.7 9
  147.0221 7797.1 7
  153.0369 29392.2 27
  164.0941 15783.6 14
  165.102 51462.1 47
  167.0639 18526.4 17
  170.0634 63088.2 57
  176.0488 1086652.6 999
  177.1024 9619 8
  178.1103 10558.3 9
  181.0794 29764.5 27
  191.1178 81141.8 74
  193.0555 29640.4 27
  195.0714 10757.4 9
  215.1215 9053.5 8
  224.0977 210891.8 193
  270.0904 113229.3 104
  315.1491 202728 186
//