ACCESSION: MSBNK-Eawag-EA019609
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 15000
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$SPLASH: splash10-004i-1910000000-7843ceb16946d25ec84e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0335 C5H5O+ 1 81.0335 -0.51
  83.0603 C4H7N2+ 1 83.0604 -0.3
  88.0215 C3H6NS+ 1 88.0215 -0.53
  95.0491 C6H7O+ 1 95.0491 -0.64
  97.076 C5H9N2+ 1 97.076 -0.36
  98.0838 C5H10N2+ 1 98.0838 -0.2
  101.0293 C4H7NS+ 1 101.0294 -0.91
  102.0372 C4H8NS+ 1 102.0372 -0.36
  110.0598 C6H8NO+ 1 110.06 -1.91
  110.0963 C7H12N+ 1 110.0964 -0.87
  113.0708 C5H9N2O+ 1 113.0709 -1.5
  114.0787 C5H10N2O+ 1 114.0788 -0.39
  117.0482 C4H9N2S+ 1 117.0481 0.63
  118.032 C4H8NOS+ 1 118.0321 -0.86
  124.0757 C7H10NO+ 1 124.0757 -0.16
  125.0055 C6H5OS+ 1 125.0056 -0.18
  130.0559 C5H10N2S+ 1 130.0559 -0.39
  135.0916 C8H11N2+ 2 135.0917 -0.26
  138.0913 C8H12NO+ 2 138.0913 -0.51
  144.0767 C5H10N3O2+ 1 144.0768 -0.3
  145.0434 C5H9N2OS+ 1 145.043 2.48
  147.0223 C4H7N2O2S+ 2 147.0223 0.37
  153.0368 C8H9OS+ 1 153.0369 -0.41
  154.0559 C7H10N2S+ 1 154.0559 0.19
  164.0943 C9H12N2O+ 2 164.0944 -0.76
  165.1021 C9H13N2O+ 2 165.1022 -0.54
  167.0638 C8H11N2S+ 1 167.0637 0.2
  170.0634 C8H12NOS+ 1 170.0634 -0.3
  176.0488 C5H10N3O2S+ 2 176.0488 0.15
  177.1023 C10H13N2O+ 2 177.1022 0.12
  178.1102 C10H14N2O+ 2 178.1101 0.87
  181.0794 C9H13N2S+ 1 181.0794 0.13
  188.0488 C6H10N3O2S+ 1 188.0488 -0.29
  191.1178 C11H15N2O+ 2 191.1179 -0.42
  193.0556 C10H11NOS+ 1 193.0556 -0.08
  195.0714 C10H13NOS+ 1 195.0712 0.89
  196.0426 C9H10NO2S+ 1 196.0427 -0.23
  215.1212 C10H19N2OS+ 1 215.1213 -0.14
  224.0977 C11H16N2OS+ 1 224.0978 -0.47
  270.0906 C11H16N3O3S+ 1 270.0907 -0.51
  315.1484 C13H23N4O3S+ 1 315.1485 -0.44
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  81.0335 16393.6 18
  83.0603 5612.2 6
  88.0215 35174.8 38
  95.0491 15674.1 17
  97.076 13935.4 15
  98.0838 151003.2 166
  101.0293 4601.5 5
  102.0372 57432.2 63
  110.0598 3871.5 4
  110.0963 14227.4 15
  113.0708 6585.3 7
  114.0787 11255.2 12
  117.0482 10703.9 11
  118.032 9215.4 10
  124.0757 199660.3 220
  125.0055 111101.1 122
  130.0559 229830.3 254
  135.0916 5788.5 6
  138.0913 30084.1 33
  144.0767 142971.4 158
  145.0434 7119.3 7
  147.0223 5108.2 5
  153.0368 23171.8 25
  154.0559 3524.9 3
  164.0943 10079.3 11
  165.1021 42454.4 46
  167.0638 15380 17
  170.0634 49526.3 54
  176.0488 903644.2 999
  177.1023 4400.7 4
  178.1102 7675.4 8
  181.0794 20950 23
  188.0488 2605.8 2
  191.1178 59786.7 66
  193.0556 30781.7 34
  195.0714 7242.3 8
  196.0426 5506.6 6
  215.1212 6293.2 6
  224.0977 170426.7 188
  270.0906 86566.3 95
  315.1484 143409.1 158
//