ACCESSION: MSBNK-Eawag-EA019614
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-00di-0970000000-d42ebac033e2666b1a5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0338 C5H5O+ 1 81.0335 4.06
  88.0215 C3H6NS+ 1 88.0215 -0.42
  95.0491 C6H7O+ 1 95.0491 -0.75
  97.0759 C5H9N2+ 1 97.076 -1.59
  98.0838 C5H10N2+ 1 98.0838 -0.2
  102.0372 C4H8NS+ 1 102.0372 0.23
  110.0964 C7H12N+ 1 110.0964 -0.6
  114.0786 C5H10N2O+ 1 114.0788 -1.18
  117.048 C4H9N2S+ 1 117.0481 -0.56
  118.032 C4H8NOS+ 1 118.0321 -1.28
  124.0757 C7H10NO+ 1 124.0757 -0.08
  125.0054 C6H5OS+ 1 125.0056 -1.14
  130.0558 C5H10N2S+ 1 130.0559 -0.77
  138.0912 C8H12NO+ 2 138.0913 -0.73
  140.1069 C8H14NO+ 1 140.107 -0.79
  144.0767 C5H10N3O2+ 1 144.0768 -0.58
  145.0427 C5H9N2OS+ 1 145.043 -2.28
  147.0222 C4H7N2O2S+ 2 147.0223 -0.51
  153.0368 C8H9OS+ 1 153.0369 -0.67
  160.0538 C5H10N3OS+ 1 160.0539 -0.56
  164.0943 C9H12N2O+ 2 164.0944 -0.51
  165.1019 C9H13N2O+ 2 165.1022 -1.87
  170.0633 C8H12NOS+ 1 170.0634 -0.71
  176.0488 C5H10N3O2S+ 2 176.0488 -0.02
  178.1099 C10H14N2O+ 2 178.1101 -0.7
  181.0795 C9H13N2S+ 1 181.0794 0.46
  188.0487 C6H10N3O2S+ 1 188.0488 -0.82
  191.1177 C11H15N2O+ 2 191.1179 -0.99
  193.0555 C10H11NOS+ 1 193.0556 -0.65
  195.071 C10H13NOS+ 1 195.0712 -1.21
  196.0426 C9H10NO2S+ 1 196.0427 -0.59
  210.0872 C9H12N3O3+ 1 210.0873 -0.7
  215.1211 C10H19N2OS+ 1 215.1213 -0.61
  223.0902 C11H15N2OS+ 1 223.09 1.12
  224.0977 C11H16N2OS+ 1 224.0978 -0.34
  239.0487 C10H11N2O3S+ 1 239.0485 0.8
  241.1003 C11H17N2O2S+ 1 241.1005 -0.98
  254.1313 C12H20N3OS+ 1 254.1322 -3.34
  270.0908 C11H16N3O3S+ 1 270.0907 0.23
  284.1062 C12H18N3O3S+ 1 284.1063 -0.42
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  81.0338 2202 2
  88.0215 17729.7 23
  95.0491 4379.4 5
  97.0759 2621 3
  98.0838 18153.8 23
  102.0372 9938.1 12
  110.0964 6324.7 8
  114.0786 3117.6 4
  117.048 10208.1 13
  118.032 1855.7 2
  124.0757 432192.8 561
  125.0054 5798.4 7
  130.0558 24818.1 32
  138.0912 38779.2 50
  140.1069 5221.9 6
  144.0767 104436.4 135
  145.0427 3205.4 4
  147.0222 6167.7 8
  153.0368 3017.7 3
  160.0538 5389.3 7
  164.0943 6252.8 8
  165.1019 8736.7 11
  170.0633 30441.6 39
  176.0488 579360.3 753
  178.1099 2419.6 3
  181.0795 3293.9 4
  188.0487 15307.8 19
  191.1177 11616.2 15
  193.0555 5248.3 6
  195.071 3736.2 4
  196.0426 4722.6 6
  210.0872 5411.3 7
  215.1211 112598.5 146
  223.0902 2776.4 3
  224.0977 233140.3 303
  239.0487 1832.3 2
  241.1003 46743.5 60
  254.1313 2222.1 2
  270.0908 768515.1 999
  284.1062 3897.9 5
//