ACCESSION: EA273812
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  55.0416 1 C3H5N+ 55.0417 -0.01
  56.0495 1 C3H6N+ 56.0495 0.26
  61.0107 1 C2H5S+ 61.0106 1.35
  68.0494 1 C4H6N+ 68.0495 -0.67
  81.0335 1 C5H5O+ 81.0335 0.11
  83.0603 1 C4H7N2+ 83.0604 -0.3
  88.0215 1 C3H6NS+ 88.0215 -0.64
  94.0413 1 C6H6O+ 94.0413 0.36
  94.0654 1 C6H8N+ 94.0651 3.34
  95.0492 1 C6H7O+ 95.0491 0.93
  97.076 1 C5H9N2+ 97.076 -0.05
  98.0839 1 C5H10N2+ 98.0838 0.1
  101.0296 1 C4H7NS+ 101.0294 1.96
  102.0372 1 C4H8NS+ 102.0372 0.23
  107.0492 1 C7H7O+ 107.0491 0.46
  109.0763 1 C6H9N2+ 109.076 2.71
  110.0604 1 C6H8NO+ 110.06 3.09
  115.0325 1 C4H7N2S+ 115.0324 0.12
  117.0483 1 C4H9N2S+ 117.0481 1.57
  121.0761 1 C7H9N2+ 121.076 0.62
  124.0762 1 C7H10NO+ 124.0757 4.27
  125.0056 1 C6H5OS+ 125.0056 -0.02
  129.0481 1 C5H9N2S+ 129.0481 0.03
  130.0559 1 C5H10N2S+ 130.0559 -0.47
  132.0443 1 H10N3O3S+ 132.0437 4.02
  133.052 1 C8H7NO+ 133.0522 -1.32
  134.0599 1 C8H8NO+ 134.06 -1.42
  135.0259 1 C8H7S+ 135.0263 -2.72
  135.0917 1 C8H11N2+ 135.0917 0.11
  148.0757 1 C9H10NO+ 148.0757 0.27
  149.0715 1 C8H9N2O+ 149.0709 3.69
  151.0214 1 C8H7OS+ 151.0212 1.31
  163.0866 1 C9H11N2O+ 163.0866 -0.18
  164.0946 1 C9H12N2O+ 164.0944 0.95
  165.1023 1 C9H13N2O+ 165.1022 0.31
  177.1021 1 C10H13N2O+ 177.1022 -0.62
  178.0319 1 C9H8NOS+ 178.0321 -1.13
  181.0793 1 C9H13N2S+ 181.0794 -0.58
  191.1178 1 C11H15N2O+ 191.1179 -0.68
  270.0952 1 C10H14N4O5+ 270.0959 -2.45
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.0416 3134.3 26
  56.0495 3993.4 33
  61.0107 5747.1 48
  68.0494 2113.9 17
  81.0335 65557.3 550
  83.0603 3711.9 31
  88.0215 2574.3 21
  94.0413 2777.7 23
  94.0654 3323.3 27
  95.0492 3491.2 29
  97.076 59625.4 500
  98.0839 23802.8 199
  101.0296 2971.8 24
  102.0372 119037.8 999
  107.0492 23017 193
  109.0763 2099.4 17
  110.0604 2573.3 21
  115.0325 2712.5 22
  117.0483 4860.4 40
  121.0761 12885 108
  124.0762 2416.8 20
  125.0056 88977.6 746
  129.0481 5328.3 44
  130.0559 17586.1 147
  132.0443 7785.2 65
  133.052 7238.6 60
  134.0599 3379.2 28
  135.0259 3846.5 32
  135.0917 21152.4 177
  148.0757 27927.5 234
  149.0715 4461.8 37
  151.0214 2668.5 22
  163.0866 10085.7 84
  164.0946 2130.7 17
  165.1023 8882.9 74
  177.1021 11344.7 95
  178.0319 3928.8 32
  181.0793 2329.8 19
  191.1178 3581.9 30
  270.0952 2933.7 24
