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MassBank Record: EA273809

Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+

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

ACCESSION: EA273809
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-1910000000-3c948b9286c0624c5299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0334 C5H5O+ 1 81.0335 -0.63
  83.0606 C4H7N2+ 1 83.0604 2.59
  88.0216 C3H6NS+ 1 88.0215 1.17
  95.0492 C6H7O+ 1 95.0491 1.04
  97.076 C5H9N2+ 1 97.076 0.16
  98.0838 C5H10N2+ 1 98.0838 -0.1
  102.0372 C4H8NS+ 1 102.0372 -0.07
  114.079 C5H10N2O+ 1 114.0788 1.89
  117.048 C4H9N2S+ 1 117.0481 -0.99
  118.032 C4H8NOS+ 1 118.0321 -0.69
  124.0756 C7H10NO+ 1 124.0757 -0.41
  125.0055 C6H5OS+ 1 125.0056 -0.1
  130.0559 C5H10N2S+ 1 130.0559 -0.31
  131.0637 C5H11N2S+ 1 131.0637 -0.5
  144.0767 C5H10N3O2+ 1 144.0768 -0.37
  145.043 C5H9N2OS+ 1 145.043 0.2
  147.0223 C4H7N2O2S+ 2 147.0223 0.1
  147.0587 C5H11N2OS+ 1 147.0587 0.34
  153.0368 C8H9OS+ 1 153.0369 -0.67
  164.0944 C9H12N2O+ 2 164.0944 -0.03
  165.1021 C9H13N2O+ 2 165.1022 -0.72
  167.0636 C8H11N2S+ 1 167.0637 -0.63
  170.0633 C8H12NOS+ 1 170.0634 -0.66
  176.0488 C5H10N3O2S+ 2 176.0488 -0.08
  178.1099 C10H14N2O+ 2 178.1101 -0.64
  181.0795 C9H13N2S+ 1 181.0794 0.41
  191.1177 C11H15N2O+ 2 191.1179 -0.99
  192.0486 C10H10NOS+ 1 192.0478 4.42
  193.0555 C10H11NOS+ 1 193.0556 -0.65
  195.071 C10H13NOS+ 1 195.0712 -1.11
  224.0977 C11H16N2OS+ 1 224.0978 -0.2
  225.1058 C11H17N2OS+ 1 225.1056 0.8
  241.1 C11H17N2O2S+ 1 241.1005 -2.18
  270.0904 C11H16N3O3S+ 1 270.0907 -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
//

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