ACCESSION: EA273801
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 35%; R=7500; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  88.0214 1 C3H6NS+ 88.0215 -1.21
  98.0837 1 C5H10N2+ 98.0838 -1.73
  102.0372 1 C4H8NS+ 102.0372 0.13
  117.0477 1 C4H9N2S+ 117.0481 -3.04
  124.0757 1 C7H10NO+ 124.0757 0.08
  130.0553 1 C5H10N2S+ 130.0559 -4.47
  131.0637 1 C5H11N2S+ 131.0637 -0.58
  144.0766 1 C5H10N3O2+ 144.0768 -0.78
  145.0428 1 C5H9N2OS+ 145.043 -1.38
  147.0217 1 C4H7N2O2S+ 147.0223 -3.71
  170.0632 1 C8H12NOS+ 170.0634 -1.18
  176.0488 1 C5H10N3O2S+ 176.0488 -0.36
  188.0485 1 C6H10N3O2S+ 188.0488 -1.94
  191.1178 1 C11H15N2O+ 191.1179 -0.36
  224.0978 1 C11H16N2OS+ 224.0978 0.06
  225.1056 1 C11H17N2OS+ 225.1056 -0.14
  241.1007 1 C11H17N2O2S+ 241.1005 0.89
  270.0909 1 C11H16N3O3S+ 270.0907 0.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  88.0214 9483.2 6
  98.0837 4886.3 3
  102.0372 3550.2 2
  117.0477 4136.3 2
  124.0757 414515.3 270
  130.0553 6722 4
  131.0637 5591.1 3
  144.0766 38960.1 25
  145.0428 13769.9 8
  147.0217 5189.8 3
  170.0632 5308.9 3
  176.0488 273764.4 178
  188.0485 11053.7 7
  191.1178 4044.9 2
  224.0978 71486.9 46
  225.1056 35313.7 23
  241.1007 20589.8 13
  270.0909 1531373 999
