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MassBank Record: EA273810

Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA273810
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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 2738

CH$NAME: Ranitidine N-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-, N-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS 73857-20-2
CH$LINK: PUBCHEM CID:3033888
CH$LINK: INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER 2298463

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 331.1444
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
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$SPLASH: splash10-0059-1900000000-b821195984e59bf3cb28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0417 C3H5N+ 1 55.0417 0.9
  56.0494 C3H6N+ 1 56.0495 -1.17
  81.0335 C5H5O+ 1 81.0335 0.36
  83.0602 C4H7N2+ 1 83.0604 -1.5
  84.0682 C4H8N2+ 1 84.0682 0
  88.0214 C3H6NS+ 1 88.0215 -1.67
  95.0491 C6H7O+ 1 95.0491 -0.01
  97.076 C5H9N2+ 1 97.076 0.05
  98.0838 C5H10N2+ 1 98.0838 -0.1
  101.0293 C4H7NS+ 1 101.0294 -1.01
  102.0372 C4H8NS+ 1 102.0372 -0.07
  110.0602 C6H8NO+ 1 110.06 1.54
  115.0324 C4H7N2S+ 1 115.0324 -0.57
  117.0484 C4H9N2S+ 1 117.0481 2.6
  118.0319 C4H8NOS+ 1 118.0321 -1.45
  124.0757 C7H10NO+ 1 124.0757 -0.08
  125.0056 C6H5OS+ 1 125.0056 0.06
  129.0479 C5H9N2S+ 1 129.0481 -1.83
  130.0559 C5H10N2S+ 1 130.0559 -0.24
  131.064 C5H11N2S+ 1 131.0637 2.09
  135.0917 C8H11N2+ 1 135.0917 0.26
  144.0766 C5H10N3O2+ 1 144.0768 -0.78
  145.0431 C5H9N2OS+ 1 145.043 0.55
  147.0589 C5H11N2OS+ 1 147.0587 1.36
  148.0757 C9H10NO+ 2 148.0757 -0.21
  153.0369 C8H9OS+ 1 153.0369 0.38
  163.0863 C9H11N2O+ 2 163.0866 -1.84
  164.0944 C9H12N2O+ 2 164.0944 0.09
  165.1022 C9H13N2O+ 2 165.1022 -0.36
  167.0636 C8H11N2S+ 1 167.0637 -0.63
  170.0634 C8H12NOS+ 1 170.0634 -0.3
  176.0487 C5H10N3O2S+ 2 176.0488 -0.48
  177.1021 C10H13N2O+ 2 177.1022 -0.56
  178.1102 C10H14N2O+ 2 178.1101 0.48
  181.0792 C9H13N2S+ 1 181.0794 -0.97
  191.1178 C11H15N2O+ 2 191.1179 -0.26
  192.048 C10H10NOS+ 1 192.0478 1.24
  193.0554 C10H11NOS+ 1 193.0556 -1.07
  223.0903 C11H15N2OS+ 1 223.09 1.48
  224.0977 C11H16N2OS+ 1 224.0978 -0.52
  270.0963 C10H14N4O5+ 1 270.0959 1.66
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0417 2950.3 21
  56.0494 2701.8 19
  81.0335 23766.4 174
  83.0602 6055.5 44
  84.0682 4078.4 29
  88.0214 4541.9 33
  95.0491 8418.7 61
  97.076 31739.4 232
  98.0838 63739.1 467
  101.0293 2911.7 21
  102.0372 126913.7 930
  110.0602 2663.7 19
  115.0324 3415.1 25
  117.0484 2140.5 15
  118.0319 3676.9 26
  124.0757 18042.8 132
  125.0056 136195.5 999
  129.0479 4757.1 34
  130.0559 86598.9 635
  131.064 3789.1 27
  135.0917 6718.8 49
  144.0766 6398.2 46
  145.0431 3528.8 25
  147.0589 3109 22
  148.0757 11727.4 86
  153.0369 5317.2 39
  163.0863 3503.7 25
  164.0944 9783.6 71
  165.1022 29310.5 214
  167.0636 7430.9 54
  170.0634 8373.6 61
  176.0487 125100.9 917
  177.1021 11978.9 87
  178.1102 5304.1 38
  181.0792 21044.7 154
  191.1178 49752.2 364
  192.048 3867.4 28
  193.0554 10768.3 78
  223.0903 3693.5 27
  224.0977 16763.1 122
  270.0963 2562.6 18
//

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