ACCESSION: EA273811
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 60%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  55.0417 1 C3H5N+ 55.0417 0.17
  56.0494 1 C3H6N+ 56.0495 -0.99
  61.0106 1 C2H5S+ 61.0106 0.04
  71.0602 1 C3H7N2+ 71.0604 -2.04
  81.0335 1 C5H5O+ 81.0335 0.11
  83.0605 1 C4H7N2+ 83.0604 1.03
  84.0682 1 C4H8N2+ 84.0682 -0.59
  88.0216 1 C3H6NS+ 88.0215 0.15
  95.0492 1 C6H7O+ 95.0491 0.2
  97.076 1 C5H9N2+ 97.076 0.05
  98.0838 1 C5H10N2+ 98.0838 0
  101.0297 1 C4H7NS+ 101.0294 2.85
  102.0372 1 C4H8NS+ 102.0372 0.13
  107.0492 1 C7H7O+ 107.0491 0.27
  110.0602 1 C6H8NO+ 110.06 1.09
  115.0323 1 C4H7N2S+ 115.0324 -1.7
  121.076 1 C7H9N2+ 121.076 -0.53
  124.0757 1 C7H10NO+ 124.0757 -0.08
  125.0056 1 C6H5OS+ 125.0056 0.3
  129.0482 1 C5H9N2S+ 129.0481 0.65
  130.0559 1 C5H10N2S+ 130.0559 -0.39
  131.0636 1 C5H11N2S+ 131.0637 -0.81
  133.0523 1 C8H7NO+ 133.0522 0.56
  135.0261 1 C8H7S+ 135.0263 -1.39
  135.0917 1 C8H11N2+ 135.0917 0.48
  147.0678 1 C9H9NO+ 147.0679 -0.31
  148.0758 1 C9H10NO+ 148.0757 0.47
  149.0709 1 C8H9N2O+ 149.0709 -0.26
  151.0208 1 C8H7OS+ 151.0212 -2.4
  153.0369 1 C8H9OS+ 153.0369 0.51
  163.0865 1 C9H11N2O+ 163.0866 -0.67
  164.0944 1 C9H12N2O+ 164.0944 -0.21
  165.1023 1 C9H13N2O+ 165.1022 0.12
  167.0637 1 C8H11N2S+ 167.0637 -0.33
  176.0489 1 C5H10N3O2S+ 176.0488 0.72
  177.1023 1 C10H13N2O+ 177.1022 0.12
  178.0318 1 C9H8NOS+ 178.0321 -1.47
  181.0796 1 C9H13N2S+ 181.0794 1.07
  191.118 1 C11H15N2O+ 191.1179 0.37
  192.0478 1 C10H10NOS+ 192.0478 -0.01
  223.0889 1 C11H15N2OS+ 223.09 -4.98
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0417 4905.9 32
  56.0494 2717.4 18
  61.0106 2366.7 15
  71.0602 2410.5 16
  81.0335 40165.6 269
  83.0605 3307.5 22
  84.0682 6898.8 46
  88.0216 1918.5 12
  95.0492 7256 48
  97.076 45971.6 308
  98.0838 43948.3 294
  101.0297 2240.3 15
  102.0372 148856 999
  107.0492 14550 97
  110.0602 4640.8 31
  115.0323 2883.2 19
  121.076 7935.2 53
  124.0757 6937 46
  125.0056 142602.5 957
  129.0482 4568.4 30
  130.0559 46600.8 312
  131.0636 2612.9 17
  133.0523 2955.1 19
  135.0261 3532.3 23
  135.0917 13950.5 93
  147.0678 4450.3 29
  148.0758 22173.3 148
  149.0709 7837.8 52
  151.0208 2446.2 16
  153.0369 2594.5 17
  163.0865 9576.7 64
  164.0944 8186.2 54
  165.1023 23345.1 156
  167.0637 7770.6 52
  176.0489 16708.1 112
  177.1023 22869.3 153
  178.0318 4626.8 31
  181.0796 8436.9 56
  191.118 18879.7 126
  192.0478 4975.6 33
  223.0889 2363.7 15
