ACCESSION: EA273807
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.28
  61.0105 1 C2H5S+ 61.0106 -2.75
  68.0497 1 C4H6N+ 68.0495 2.71
  77.0387 1 C6H5+ 77.0386 1.86
  81.0334 1 C5H5O+ 81.0335 -0.76
  83.0602 1 C4H7N2+ 83.0604 -1.74
  94.0651 1 C6H8N+ 94.0651 -0.59
  95.0488 1 C6H7O+ 95.0491 -3.91
  97.0106 1 C5H5S+ 97.0106 -0.9
  97.076 1 C5H9N2+ 97.076 -0.77
  98.0838 1 C5H10N2+ 98.0838 -0.41
  102.0371 1 C4H8NS+ 102.0372 -0.46
  104.0495 1 C7H6N+ 104.0495 0.62
  107.0491 1 C7H7O+ 107.0491 -0.57
  108.0572 1 C7H8O+ 108.057 2.44
  118.0652 1 C8H8N+ 118.0651 0.21
  121.0759 1 C7H9N2+ 121.076 -1.28
  125.0055 1 C6H5OS+ 125.0056 -0.82
  129.0477 1 C5H9N2S+ 129.0481 -2.83
  130.0559 1 C5H10N2S+ 130.0559 -0.01
  132.0443 1 H10N3O3S+ 132.0437 4.25
  133.0519 1 C8H7NO+ 133.0522 -2.67
  135.0916 1 C8H11N2+ 135.0917 -0.48
  148.0755 1 C9H10NO+ 148.0757 -0.95
  149.0703 1 C8H9N2O+ 149.0709 -4.36
  151.0203 1 C6H5N3S+ 151.0199 2.59
  163.087 1 C9H11N2O+ 163.0866 2.4
  177.1016 1 C2H17N4O3S+ 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
