ACCESSION: EA273813
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 -0.01
  56.0494 1 C3H6N+ 56.0495 -0.64
  57.0448 1 C2H5N2+ 57.0447 1.15
  61.0107 1 C2H5S+ 61.0106 0.2
  68.0494 1 C4H6N+ 68.0495 -0.52
  77.0386 1 C6H5+ 77.0386 0.3
  81.0335 1 C5H5O+ 81.0335 0.11
  83.0604 1 C4H7N2+ 83.0604 -0.18
  88.0215 1 C3H6NS+ 88.0215 -0.76
  94.0412 1 C6H6O+ 94.0413 -1.13
  94.0651 1 C6H8N+ 94.0651 0.05
  95.0491 1 C6H7O+ 95.0491 -0.01
  97.0106 1 C5H5S+ 97.0106 0.02
  97.076 1 C5H9N2+ 97.076 -0.05
  98.0838 1 C5H10N2+ 98.0838 0
  101.0295 1 C4H7NS+ 101.0294 1.37
  102.0372 1 C4H8NS+ 102.0372 -0.07
  104.0494 1 C7H6N+ 104.0495 -0.53
  107.0491 1 C7H7O+ 107.0491 -0.01
  108.057 1 C7H8O+ 108.057 0.5
  109.076 1 C6H9N2+ 109.076 -0.13
  110.0601 1 C6H8NO+ 110.06 0.72
  115.0322 1 C4H7N2S+ 115.0324 -2.05
  117.0481 1 C4H9N2S+ 117.0481 0.38
  118.0652 1 C8H8N+ 118.0651 0.46
  120.0806 1 C8H10N+ 120.0808 -1.55
  121.076 1 C7H9N2+ 121.076 -0.04
  125.0055 1 C6H5OS+ 125.0056 -0.26
  129.0481 1 C5H9N2S+ 129.0481 0.42
  130.0559 1 C5H10N2S+ 130.0559 0.07
  132.0444 1 H10N3O3S+ 132.0437 4.63
  133.0522 1 C8H7NO+ 133.0522 -0.42
  134.06 1 C8H8NO+ 134.06 0.07
  135.0916 1 C8H11N2+ 135.0917 -0.33
  148.0756 1 C9H10NO+ 148.0757 -0.48
  149.0709 1 C8H9N2O+ 149.0709 -0.47
  151.0212 1 C8H7OS+ 151.0212 -0.21
  162.9926 1 C2H3N4O3S+ 162.992 3.7
  163.0863 1 C9H11N2O+ 163.0866 -1.53
  165.1023 1 C9H13N2O+ 165.1022 0.55
  177.1022 1 C10H13N2O+ 177.1022 0.06
  178.0318 1 C9H8NOS+ 178.0321 -1.75
  192.0478 1 C10H10NOS+ 192.0478 0.25
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0416 2833.6 36
  56.0494 6869.1 88
  57.0448 1461.8 18
  61.0107 5386.6 69
  68.0494 1921.3 24
  77.0386 1497.1 19
  81.0335 77669 999
  83.0604 6571.8 84
  88.0215 1567.1 20
  94.0412 1425.6 18
  94.0651 2640.6 33
  95.0491 2692.5 34
  97.0106 4187 53
  97.076 54993 707
  98.0838 11037.5 141
  101.0295 1833.1 23
  102.0372 65857.7 847
  104.0494 2062.1 26
  107.0491 27510.5 353
  108.057 1703.6 21
  109.076 1642 21
  110.0601 1899.9 24
  115.0322 2234.2 28
  117.0481 4086.6 52
  118.0652 6126.4 78
  120.0806 2101.5 27
  121.076 10599.5 136
  125.0055 32778.3 421
  129.0481 3117.8 40
  130.0559 6408.8 82
  132.0444 12866.4 165
  133.0522 8545.9 109
  134.06 2127.9 27
  135.0916 13240.1 170
  148.0756 10858.6 139
  149.0709 2260.8 29
  151.0212 3004.7 38
  162.9926 1384.1 17
  163.0863 3617.9 46
  165.1023 1694.5 21
  177.1022 3526.5 45
  178.0318 2226.2 28
  192.0478 1969.9 25
