ACCESSION: EA273805
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  55.0416 1 C3H5N+ 55.0417 -1.65
  56.0495 1 C3H6N+ 56.0495 0.61
  61.0108 1 C2H5S+ 61.0106 3.15
  81.0335 1 C5H5O+ 81.0335 -0.51
  83.0604 1 C4H7N2+ 83.0604 0.43
  84.0682 1 C4H8N2+ 84.0682 -0.59
  95.0491 1 C6H7O+ 95.0491 0.09
  97.076 1 C5H9N2+ 97.076 -0.36
  98.0838 1 C5H10N2+ 98.0838 -0.51
  101.0293 1 C4H7NS+ 101.0294 -0.91
  102.0372 1 C4H8NS+ 102.0372 -0.16
  107.0492 1 C7H7O+ 107.0491 0.18
  110.0597 1 C6H8NO+ 110.06 -2.64
  117.0479 1 C4H9N2S+ 117.0481 -1.84
  121.0761 1 C7H9N2+ 121.076 0.62
  124.0756 1 C7H10NO+ 124.0757 -0.81
  125.0055 1 C6H5OS+ 125.0056 -0.18
  129.0483 1 C5H9N2S+ 129.0481 1.51
  130.0558 1 C5H10N2S+ 130.0559 -1.08
  132.0436 1 H10N3O3S+ 132.0437 -1.2
  133.0521 1 C8H7NO+ 133.0522 -0.79
  135.0915 1 C8H11N2+ 135.0917 -1.52
  148.0756 1 C9H10NO+ 148.0757 -0.27
  149.071 1 C8H9N2O+ 149.0709 0.41
  151.0199 1 C6H5N3S+ 151.0199 0.2
  163.0863 1 C9H11N2O+ 163.0866 -1.53
  164.0945 1 C9H12N2O+ 164.0944 0.64
  165.1023 1 C9H13N2O+ 165.1022 0.18
  167.0631 1 C8H11N2S+ 167.0637 -4.04
  176.0488 1 C5H10N3O2S+ 176.0488 -0.14
  177.1022 1 C10H13N2O+ 177.1022 -0.28
  178.0313 1 C9H8NOS+ 178.0321 -4.61
  181.0795 1 C9H13N2S+ 181.0794 0.3
  191.1178 1 C11H15N2O+ 191.1179 -0.31
  192.0484 1 C10H10NOS+ 192.0478 3.12
  223.0889 1 C11H15N2OS+ 223.09 -4.62
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0416 7746.9 34
  56.0495 5425.9 24
  61.0108 2586.4 11
  81.0335 59026.6 263
  83.0604 7626.3 34
  84.0682 8513.6 38
  95.0491 7178.1 32
  97.076 68917.8 307
  98.0838 67315.2 300
  101.0293 4381.7 19
  102.0372 223602.2 999
  107.0492 17085.4 76
  110.0597 6385.8 28
  117.0479 7337.4 32
  121.0761 10100.5 45
  124.0756 13580 60
  125.0055 203870.2 910
  129.0483 7882.3 35
  130.0558 75179.2 335
  132.0436 3703 16
  133.0521 5608.7 25
  135.0915 21063 94
  148.0756 37071.4 165
  149.071 9289.8 41
  151.0199 3869.8 17
  163.0863 10647.2 47
  164.0945 11221.6 50
  165.1023 36958.9 165
  167.0631 5807.9 25
  176.0488 24530.2 109
  177.1022 31362.1 140
  178.0313 6681.6 29
  181.0795 13263 59
  191.1178 27968.5 124
  192.0484 8281.6 37
  223.0889 3612.1 16
