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MassBank Record: EA273814

Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

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

ACCESSION: EA273814
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0490000000-904810a2a482222124a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0216 C3H6NS+ 1 88.0215 0.27
  117.048 C4H9N2S+ 1 117.0481 -0.48
  124.0757 C7H10NO+ 1 124.0757 0.48
  130.0558 C5H10N2S+ 1 130.0559 -0.93
  131.0639 C5H11N2S+ 1 131.0637 0.95
  144.0768 C5H10N3O2+ 1 144.0768 0.26
  145.043 C5H9N2OS+ 1 145.043 -0.21
  147.0224 C4H7N2O2S+ 2 147.0223 0.78
  162.9924 C2H3N4O3S+ 1 162.992 2.04
  170.0633 C8H12NOS+ 1 170.0634 -0.54
  176.0488 C5H10N3O2S+ 2 176.0488 -0.08
  188.0488 C6H10N3O2S+ 1 188.0488 0.03
  191.1186 C11H15N2O+ 1 191.1179 3.56
  224.0977 C11H16N2OS+ 1 224.0978 -0.2
  225.1055 C11H17N2OS+ 1 225.1056 -0.31
  241.1005 C11H17N2O2S+ 1 241.1005 -0.1
  270.091 C11H16N3O3S+ 2 270.0907 0.97
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  88.0216 3256.9 4
  117.048 2495.8 3
  124.0757 208792.6 280
  130.0558 2755.7 3
  131.0639 1912.6 2
  144.0768 20459.3 27
  145.043 5578 7
  147.0224 1965.1 2
  162.9924 1482.7 1
  170.0633 3705.9 4
  176.0488 131074.4 176
  188.0488 5910.2 7
  191.1186 1469.6 1
  224.0977 36813.9 49
  225.1055 20159.1 27
  241.1005 8121.1 10
  270.091 743514.1 999
//

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