ACCESSION: EA273803
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 30%; 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 30 % (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)}
  81.0335 1 C5H5O+ 81.0335 0.36
  83.0607 1 C4H7N2+ 83.0604 3.92
  88.0216 1 C3H6NS+ 88.0215 1.06
  95.049 1 C6H7O+ 95.0491 -2.01
  97.0761 1 C5H9N2+ 97.076 0.88
  98.0839 1 C5H10N2+ 98.0838 0.41
  102.0372 1 C4H8NS+ 102.0372 0.42
  113.0707 1 C5H9N2O+ 113.0709 -2.21
  114.0788 1 C5H10N2O+ 114.0788 0.31
  117.0478 1 C4H9N2S+ 117.0481 -2.36
  118.0321 1 C4H8NOS+ 118.0321 -0.01
  124.0758 1 C7H10NO+ 124.0757 0.56
  125.0057 1 C6H5OS+ 125.0056 0.86
  130.056 1 C5H10N2S+ 130.0559 0.69
  131.0636 1 C5H11N2S+ 131.0637 -0.88
  144.0769 1 C5H10N3O2+ 144.0768 0.81
  145.0436 1 C5H9N2OS+ 145.043 4.13
  147.0592 1 C5H11N2OS+ 147.0587 3.6
  153.0371 1 C8H9OS+ 153.0369 1.62
  154.0557 1 C7H10N2S+ 154.0559 -1.17
  164.0939 1 CH16N4O3S+ 164.0938 1.02
  165.1023 1 C9H13N2O+ 165.1022 0.49
  167.0639 1 C8H11N2S+ 167.0637 1.16
  170.0634 1 C8H12NOS+ 170.0634 -0.13
  176.049 1 C5H10N3O2S+ 176.0488 0.89
  177.1018 1 C2H17N4O3S+ 177.1016 1.14
  178.1108 1 C10H14N2O+ 178.1101 4.35
  181.0791 1 C9H13N2S+ 181.0794 -1.36
  191.1179 1 C11H15N2O+ 191.1179 0.21
  193.0557 1 C10H11NOS+ 193.0556 0.38
  195.0713 1 C10H13NOS+ 195.0712 0.53
  224.098 1 C11H16N2OS+ 224.0978 1
  225.106 1 C11H17N2OS+ 225.1056 1.69
  241.0998 1 C11H17N2O2S+ 241.1005 -3.22
  270.0909 1 C11H16N3O3S+ 270.0907 0.89
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  81.0335 11459 24
  83.0607 3174.3 6
  88.0216 13608.2 28
  95.049 5432.6 11
  97.0761 11821.2 25
  98.0839 80324 170
  102.0372 38439.9 81
  113.0707 3798 8
  114.0788 6324.3 13
  117.0478 5345.9 11
  118.0321 5582.1 11
  124.0758 97021.7 206
  125.0057 81095.7 172
  130.056 131593.2 279
  131.0636 8043.5 17
  144.0769 73246.9 155
  145.0436 7382.9 15
  147.0592 7031.3 14
  153.0371 15043.6 31
  154.0557 2748.6 5
  164.0939 8419 17
  165.1023 30396.5 64
  167.0639 11215.5 23
  170.0634 28405.9 60
  176.049 470373.2 999
  177.1018 4684.4 9
  178.1108 4358.9 9
  181.0791 14130 30
  191.1179 42025.7 89
  193.0557 15867.1 33
  195.0713 4946.5 10
  224.098 102435.9 217
  225.106 5260 11
  241.0998 4988.6 10
  270.0909 62155.3 132
