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MassBank Record: EA273807

Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

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

ACCESSION: EA273807
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-0f8a-6900000000-1b35af4e0bb2effda33a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  61.0105 C2H5S+ 1 61.0106 -2.75
  68.0497 C4H6N+ 1 68.0495 2.71
  77.0387 C6H5+ 1 77.0386 1.86
  81.0334 C5H5O+ 1 81.0335 -0.76
  83.0602 C4H7N2+ 1 83.0604 -1.74
  94.0651 C6H8N+ 1 94.0651 -0.59
  95.0488 C6H7O+ 1 95.0491 -3.91
  97.0106 C5H5S+ 1 97.0106 -0.9
  97.076 C5H9N2+ 1 97.076 -0.77
  98.0838 C5H10N2+ 1 98.0838 -0.41
  102.0371 C4H8NS+ 1 102.0372 -0.46
  104.0495 C7H6N+ 1 104.0495 0.62
  107.0491 C7H7O+ 1 107.0491 -0.57
  108.0572 C7H8O+ 1 108.057 2.44
  118.0652 C8H8N+ 1 118.0651 0.21
  121.0759 C7H9N2+ 1 121.076 -1.28
  125.0055 C6H5OS+ 1 125.0056 -0.82
  129.0477 C5H9N2S+ 1 129.0481 -2.83
  130.0559 C5H10N2S+ 1 130.0559 -0.01
  132.0443 H10N3O3S+ 2 132.0437 4.25
  133.0519 C8H7NO+ 2 133.0522 -2.67
  135.0916 C8H11N2+ 2 135.0917 -0.48
  148.0755 C9H10NO+ 2 148.0757 -0.95
  149.0703 C8H9N2O+ 2 149.0709 -4.36
  151.0203 C6H5N3S+ 1 151.0199 2.59
  163.087 C9H11N2O+ 1 163.0866 2.4
  177.1016 C2H17N4O3S+ 2 177.1016 -0.04
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 10027.3 84
  61.0105 11828.7 100
  68.0497 5777.8 48
  77.0387 3045.8 25
  81.0334 118027.6 999
  83.0602 7583.4 64
  94.0651 5470.7 46
  95.0488 5454.3 46
  97.0106 7476.8 63
  97.076 82969 702
  98.0838 11918 100
  102.0371 116255.9 984
  104.0495 7348.1 62
  107.0491 43174.2 365
  108.0572 4170.2 35
  118.0652 6898.8 58
  121.0759 18316.8 155
  125.0055 52853.1 447
  129.0477 6742.3 57
  130.0559 10124.8 85
  132.0443 20465.9 173
  133.0519 16201.3 137
  135.0916 19958.9 168
  148.0755 18641.6 157
  149.0703 4382.4 37
  151.0203 4028.3 34
  163.087 5354.2 45
  177.1016 5292.1 44
//

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