ACCESSION: EA273806
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -1.46
  56.0495 1 C3H6N+ 56.0495 0.08
  57.0445 1 C2H5N2+ 57.0447 -4.46
  61.0107 1 C2H5S+ 61.0106 0.7
  71.0607 1 C3H7N2+ 71.0604 4.16
  81.0335 1 C5H5O+ 81.0335 -0.39
  83.0603 1 C4H7N2+ 83.0604 -0.66
  94.0648 1 C6H8N+ 94.0651 -3.67
  95.0492 1 C6H7O+ 95.0491 0.72
  97.076 1 C5H9N2+ 97.076 -0.67
  98.0838 1 C5H10N2+ 98.0838 0
  102.0372 1 C4H8NS+ 102.0372 -0.26
  107.0491 1 C7H7O+ 107.0491 -0.01
  115.0328 1 C4H7N2S+ 115.0324 3.25
  117.0484 1 C4H9N2S+ 117.0481 2.86
  118.0653 1 C8H8N+ 118.0651 1.82
  120.0811 1 C8H10N+ 120.0808 2.53
  121.076 1 C7H9N2+ 121.076 -0.53
  124.0763 1 C7H10NO+ 124.0757 4.51
  125.0055 1 C6H5OS+ 125.0056 -0.66
  129.0481 1 C5H9N2S+ 129.0481 0.03
  130.0558 1 C5H10N2S+ 130.0559 -1.08
  132.0441 1 H10N3O3S+ 132.0437 2.43
  133.0523 1 C8H7NO+ 133.0522 1.01
  134.0605 1 C8H8NO+ 134.06 3.58
  135.0917 1 C8H11N2+ 135.0917 0.19
  147.0675 1 C9H9NO+ 147.0679 -2.21
  148.0756 1 C9H10NO+ 148.0757 -0.54
  149.0707 1 C8H9N2O+ 149.0709 -1.81
  151.0205 1 C8H7OS+ 151.0212 -4.65
  163.0861 1 CH15N4O3S+ 163.0859 1.24
  164.0936 1 CH16N4O3S+ 164.0938 -0.99
  167.0643 1 C8H11N2S+ 167.0637 3.5
  177.1019 1 C10H13N2O+ 177.1022 -1.8
  178.0315 1 C9H8NOS+ 178.0321 -3.38
  191.1172 1 C11H15N2O+ 191.1179 -3.82
  192.0476 1 C10H10NOS+ 192.0478 -0.74
  270.0958 1 C10H14N4O5+ 270.0959 -0.45
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0416 4309.6 24
  56.0495 8228 46
  57.0445 3146.8 17
  61.0107 5065.3 28
  71.0607 3016.5 17
  81.0335 86421.7 489
  83.0603 6425.2 36
  94.0648 3260.4 18
  95.0492 6888.7 38
  97.076 76153.4 431
  98.0838 32563.4 184
  102.0372 176475.1 999
  107.0491 32800.5 185
  115.0328 3320.5 18
  117.0484 5950.6 33
  118.0653 4322.2 24
  120.0811 5077.7 28
  121.076 17682.3 100
  124.0763 5821.8 32
  125.0055 120506.6 682
  129.0481 8238 46
  130.0558 32676.9 184
  132.0441 13125.6 74
  133.0523 5916.6 33
  134.0605 2981.3 16
  135.0917 27811.4 157
  147.0675 3458.7 19
  148.0756 33672.7 190
  149.0707 7791.2 44
  151.0205 2796.5 15
  163.0861 12889.3 72
  164.0936 4090.3 23
  167.0643 3374.8 19
  177.1019 17043.6 96
  178.0315 7866.3 44
  191.1172 6460.6 36
  192.0476 4187.9 23
  270.0958 4969.9 28
