ACCESSION: EA273809
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 30%; 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 30 % (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)}
  81.0334 1 C5H5O+ 81.0335 -0.63
  83.0606 1 C4H7N2+ 83.0604 2.59
  88.0216 1 C3H6NS+ 88.0215 1.17
  95.0492 1 C6H7O+ 95.0491 1.04
  97.076 1 C5H9N2+ 97.076 0.16
  98.0838 1 C5H10N2+ 98.0838 -0.1
  102.0372 1 C4H8NS+ 102.0372 -0.07
  114.079 1 C5H10N2O+ 114.0788 1.89
  117.048 1 C4H9N2S+ 117.0481 -0.99
  118.032 1 C4H8NOS+ 118.0321 -0.69
  124.0756 1 C7H10NO+ 124.0757 -0.41
  125.0055 1 C6H5OS+ 125.0056 -0.1
  130.0559 1 C5H10N2S+ 130.0559 -0.31
  131.0637 1 C5H11N2S+ 131.0637 -0.5
  144.0767 1 C5H10N3O2+ 144.0768 -0.37
  145.043 1 C5H9N2OS+ 145.043 0.2
  147.0223 1 C4H7N2O2S+ 147.0223 0.1
  147.0587 1 C5H11N2OS+ 147.0587 0.34
  153.0368 1 C8H9OS+ 153.0369 -0.67
  164.0944 1 C9H12N2O+ 164.0944 -0.03
  165.1021 1 C9H13N2O+ 165.1022 -0.72
  167.0636 1 C8H11N2S+ 167.0637 -0.63
  170.0633 1 C8H12NOS+ 170.0634 -0.66
  176.0488 1 C5H10N3O2S+ 176.0488 -0.08
  178.1099 1 C10H14N2O+ 178.1101 -0.64
  181.0795 1 C9H13N2S+ 181.0794 0.41
  191.1177 1 C11H15N2O+ 191.1179 -0.99
  192.0486 1 C10H10NOS+ 192.0478 4.42
  193.0555 1 C10H11NOS+ 193.0556 -0.65
  195.071 1 C10H13NOS+ 195.0712 -1.11
  224.0977 1 C11H16N2OS+ 224.0978 -0.2
  225.1058 1 C11H17N2OS+ 225.1056 0.8
  241.1 1 C11H17N2O2S+ 241.1005 -2.18
  270.0904 1 C11H16N3O3S+ 270.0907 -1.18
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  81.0334 8151.3 23
  83.0606 2459.2 7
  88.0216 10519.5 30
  95.0492 5129.3 15
  97.076 8937.2 26
  98.0838 66110.1 193
  102.0372 31299.8 91
  114.079 3799.9 11
  117.048 4247.8 12
  118.032 2710.6 7
  124.0756 68062.7 199
  125.0055 53931.8 158
  130.0559 92006.4 269
  131.0637 7450.6 21
  144.0767 56125.6 164
  145.043 2565 7
  147.0223 3142.7 9
  147.0587 3729.4 10
  153.0368 10259.2 30
  164.0944 8015.6 23
  165.1021 21737.7 63
  167.0636 6878.1 20
  170.0633 19776.4 58
  176.0488 340471.8 999
  178.1099 3642.4 10
  181.0795 11599 34
  191.1177 32324.9 94
  192.0486 1968.2 5
  193.0555 12246.1 35
  195.071 2693.1 7
  224.0977 70299.5 206
  225.1058 5958.6 17
  241.1 3131.6 9
  270.0904 39234.1 115
