ACCESSION: MSBNK-Eawag-EA273806
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0ugj-3900000000-a85c7481f8de8d33e967
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0416 C3H5N+ 1 55.0417 -1.46
  56.0495 C3H6N+ 1 56.0495 0.08
  57.0445 C2H5N2+ 1 57.0447 -4.46
  61.0107 C2H5S+ 1 61.0106 0.7
  71.0607 C3H7N2+ 1 71.0604 4.16
  81.0335 C5H5O+ 1 81.0335 -0.39
  83.0603 C4H7N2+ 1 83.0604 -0.66
  94.0648 C6H8N+ 1 94.0651 -3.67
  95.0492 C6H7O+ 1 95.0491 0.72
  97.076 C5H9N2+ 1 97.076 -0.67
  98.0838 C5H10N2+ 1 98.0838 0
  102.0372 C4H8NS+ 1 102.0372 -0.26
  107.0491 C7H7O+ 1 107.0491 -0.01
  115.0328 C4H7N2S+ 1 115.0324 3.25
  117.0484 C4H9N2S+ 1 117.0481 2.86
  118.0653 C8H8N+ 1 118.0651 1.82
  120.0811 C8H10N+ 1 120.0808 2.53
  121.076 C7H9N2+ 1 121.076 -0.53
  124.0763 C7H10NO+ 1 124.0757 4.51
  125.0055 C6H5OS+ 1 125.0056 -0.66
  129.0481 C5H9N2S+ 1 129.0481 0.03
  130.0558 C5H10N2S+ 1 130.0559 -1.08
  132.0441 H10N3O3S+ 2 132.0437 2.43
  133.0523 C8H7NO+ 1 133.0522 1.01
  134.0605 C8H8NO+ 1 134.06 3.58
  135.0917 C8H11N2+ 1 135.0917 0.19
  147.0675 C9H9NO+ 2 147.0679 -2.21
  148.0756 C9H10NO+ 2 148.0757 -0.54
  149.0707 C8H9N2O+ 2 149.0709 -1.81
  151.0205 C8H7OS+ 2 151.0212 -4.65
  163.0861 CH15N4O3S+ 2 163.0859 1.24
  164.0936 CH16N4O3S+ 2 164.0938 -0.99
  167.0643 C8H11N2S+ 1 167.0637 3.5
  177.1019 C10H13N2O+ 2 177.1022 -1.8
  178.0315 C9H8NOS+ 2 178.0321 -3.38
  191.1172 C11H15N2O+ 2 191.1179 -3.82
  192.0476 C10H10NOS+ 1 192.0478 -0.74
  270.0958 C10H14N4O5+ 1 270.0959 -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
//