ACCESSION: EA273810
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 45%; R=15000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0417 1 C3H5N+ 55.0417 0.9
  56.0494 1 C3H6N+ 56.0495 -1.17
  81.0335 1 C5H5O+ 81.0335 0.36
  83.0602 1 C4H7N2+ 83.0604 -1.5
  84.0682 1 C4H8N2+ 84.0682 0
  88.0214 1 C3H6NS+ 88.0215 -1.67
  95.0491 1 C6H7O+ 95.0491 -0.01
  97.076 1 C5H9N2+ 97.076 0.05
  98.0838 1 C5H10N2+ 98.0838 -0.1
  101.0293 1 C4H7NS+ 101.0294 -1.01
  102.0372 1 C4H8NS+ 102.0372 -0.07
  110.0602 1 C6H8NO+ 110.06 1.54
  115.0324 1 C4H7N2S+ 115.0324 -0.57
  117.0484 1 C4H9N2S+ 117.0481 2.6
  118.0319 1 C4H8NOS+ 118.0321 -1.45
  124.0757 1 C7H10NO+ 124.0757 -0.08
  125.0056 1 C6H5OS+ 125.0056 0.06
  129.0479 1 C5H9N2S+ 129.0481 -1.83
  130.0559 1 C5H10N2S+ 130.0559 -0.24
  131.064 1 C5H11N2S+ 131.0637 2.09
  135.0917 1 C8H11N2+ 135.0917 0.26
  144.0766 1 C5H10N3O2+ 144.0768 -0.78
  145.0431 1 C5H9N2OS+ 145.043 0.55
  147.0589 1 C5H11N2OS+ 147.0587 1.36
  148.0757 1 C9H10NO+ 148.0757 -0.21
  153.0369 1 C8H9OS+ 153.0369 0.38
  163.0863 1 C9H11N2O+ 163.0866 -1.84
  164.0944 1 C9H12N2O+ 164.0944 0.09
  165.1022 1 C9H13N2O+ 165.1022 -0.36
  167.0636 1 C8H11N2S+ 167.0637 -0.63
  170.0634 1 C8H12NOS+ 170.0634 -0.3
  176.0487 1 C5H10N3O2S+ 176.0488 -0.48
  177.1021 1 C10H13N2O+ 177.1022 -0.56
  178.1102 1 C10H14N2O+ 178.1101 0.48
  181.0792 1 C9H13N2S+ 181.0794 -0.97
  191.1178 1 C11H15N2O+ 191.1179 -0.26
  192.048 1 C10H10NOS+ 192.0478 1.24
  193.0554 1 C10H11NOS+ 193.0556 -1.07
  223.0903 1 C11H15N2OS+ 223.09 1.48
  224.0977 1 C11H16N2OS+ 224.0978 -0.52
  270.0963 1 C10H14N4O5+ 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
