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MassBank Record: EA273802

Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

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

ACCESSION: EA273802
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0089-0859000000-799e033aaa845e374792
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0215 C3H6NS+ 1 88.0215 -0.08
  98.0838 C5H10N2+ 1 98.0838 0
  102.037 C4H8NS+ 1 102.0372 -1.63
  124.0757 C7H10NO+ 1 124.0757 -0.24
  125.0052 C6H5OS+ 1 125.0056 -2.98
  130.0559 C5H10N2S+ 1 130.0559 -0.39
  144.0768 C5H10N3O2+ 1 144.0768 0.05
  145.0437 C5H9N2OS+ 1 145.043 4.89
  170.0636 C8H12NOS+ 1 170.0634 0.93
  176.0488 C5H10N3O2S+ 2 176.0488 -0.42
  188.0487 C6H10N3O2S+ 1 188.0488 -0.71
  191.1177 C11H15N2O+ 2 191.1179 -0.89
  224.0978 C11H16N2OS+ 1 224.0978 0.06
  225.1063 C11H17N2OS+ 1 225.1056 3.11
  241.1011 C11H17N2O2S+ 1 241.1005 2.43
  270.0907 C11H16N3O3S+ 1 270.0907 -0.11
  331.1433 C13H23N4O4S+ 1 331.1435 -0.31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  88.0215 10982.8 20
  98.0838 25426.5 47
  102.037 6864.3 12
  124.0757 147619.5 275
  125.0052 4950.4 9
  130.0559 26449.1 49
  144.0768 53984.9 100
  145.0437 3111.3 5
  170.0636 9981.7 18
  176.0488 215060 401
  188.0487 6867.9 12
  191.1177 3426.6 6
  224.0978 40769.7 76
  225.1063 6946.7 12
  241.1011 4916.9 9
  270.0907 279788.8 521
  331.1433 535483 999
//

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