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MassBank Record: EA273805

Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA273805
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0fc1-2900000000-172e354f769c83206aad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0416 C3H5N+ 1 55.0417 -1.65
  56.0495 C3H6N+ 1 56.0495 0.61
  61.0108 C2H5S+ 1 61.0106 3.15
  81.0335 C5H5O+ 1 81.0335 -0.51
  83.0604 C4H7N2+ 1 83.0604 0.43
  84.0682 C4H8N2+ 1 84.0682 -0.59
  95.0491 C6H7O+ 1 95.0491 0.09
  97.076 C5H9N2+ 1 97.076 -0.36
  98.0838 C5H10N2+ 1 98.0838 -0.51
  101.0293 C4H7NS+ 1 101.0294 -0.91
  102.0372 C4H8NS+ 1 102.0372 -0.16
  107.0492 C7H7O+ 1 107.0491 0.18
  110.0597 C6H8NO+ 1 110.06 -2.64
  117.0479 C4H9N2S+ 1 117.0481 -1.84
  121.0761 C7H9N2+ 1 121.076 0.62
  124.0756 C7H10NO+ 1 124.0757 -0.81
  125.0055 C6H5OS+ 1 125.0056 -0.18
  129.0483 C5H9N2S+ 1 129.0481 1.51
  130.0558 C5H10N2S+ 1 130.0559 -1.08
  132.0436 H10N3O3S+ 2 132.0437 -1.2
  133.0521 C8H7NO+ 2 133.0522 -0.79
  135.0915 C8H11N2+ 2 135.0917 -1.52
  148.0756 C9H10NO+ 2 148.0757 -0.27
  149.071 C8H9N2O+ 2 149.0709 0.41
  151.0199 C6H5N3S+ 1 151.0199 0.2
  163.0863 C9H11N2O+ 2 163.0866 -1.53
  164.0945 C9H12N2O+ 2 164.0944 0.64
  165.1023 C9H13N2O+ 2 165.1022 0.18
  167.0631 C8H11N2S+ 1 167.0637 -4.04
  176.0488 C5H10N3O2S+ 2 176.0488 -0.14
  177.1022 C10H13N2O+ 2 177.1022 -0.28
  178.0313 C9H8NOS+ 2 178.0321 -4.61
  181.0795 C9H13N2S+ 1 181.0794 0.3
  191.1178 C11H15N2O+ 2 191.1179 -0.31
  192.0484 C10H10NOS+ 1 192.0478 3.12
  223.0889 C11H15N2OS+ 1 223.09 -4.62
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0416 7746.9 34
  56.0495 5425.9 24
  61.0108 2586.4 11
  81.0335 59026.6 263
  83.0604 7626.3 34
  84.0682 8513.6 38
  95.0491 7178.1 32
  97.076 68917.8 307
  98.0838 67315.2 300
  101.0293 4381.7 19
  102.0372 223602.2 999
  107.0492 17085.4 76
  110.0597 6385.8 28
  117.0479 7337.4 32
  121.0761 10100.5 45
  124.0756 13580 60
  125.0055 203870.2 910
  129.0483 7882.3 35
  130.0558 75179.2 335
  132.0436 3703 16
  133.0521 5608.7 25
  135.0915 21063 94
  148.0756 37071.4 165
  149.071 9289.8 41
  151.0199 3869.8 17
  163.0863 10647.2 47
  164.0945 11221.6 50
  165.1023 36958.9 165
  167.0631 5807.9 25
  176.0488 24530.2 109
  177.1022 31362.1 140
  178.0313 6681.6 29
  181.0795 13263 59
  191.1178 27968.5 124
  192.0484 8281.6 37
  223.0889 3612.1 16
//

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