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MassBank Record: EA273701

Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+

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

ACCESSION: EA273701
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 35%; 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 2737

CH$NAME: Ranitidine-S-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)sulfinyl)ethyl)-N'-methyl-2-nitro-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS 73851-70-4
CH$LINK: PUBCHEM CID:3033889
CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 2298464

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 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 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 331.1445
MS$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$SPLASH: splash10-000i-0900000000-0230f603a1230d133cb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0409 C6H6O+ 1 94.0413 -4.32
  95.0492 C6H7O+ 1 95.0491 0.83
  102.0372 C4H8NS+ 1 102.0372 -0.36
  108.0807 C7H10N+ 1 108.0808 -0.33
  110.0965 C7H12N+ 1 110.0964 0.67
  125.0055 C6H5OS+ 1 125.0056 -0.18
  130.0559 C5H10N2S+ 1 130.0559 0.07
  138.0915 C8H12NO+ 1 138.0913 0.94
  139.0988 C8H13NO+ 1 139.0992 -2.77
  140.107 C8H14NO+ 1 140.107 -0.15
  143.0162 C6H7O2S+ 1 143.0161 0.3
  144.0766 C5H10N3O2+ 1 144.0768 -1.27
  156.1019 C8H14NO2+ 1 156.1019 -0.03
  162.9942 C5HN5S+ 1 162.9947 -2.93
  170.0633 C8H12NOS+ 1 170.0634 -0.54
  176.0488 C13H6N+ 2 176.0495 -3.84
  188.0741 C8H14NO2S+ 1 188.074 0.66
  192.0437 C11H4N4+ 3 192.043 3.61
  222.0823 C11H14N2OS+ 1 222.0821 0.7
  231.1161 C10H19N2O2S+ 1 231.1162 -0.28
  267.139 C13H21N3OS+ 1 267.14 -3.76
  268.075 C11H14N3O3S+ 2 268.075 0.04
  286.0857 C11H16N3O4S+ 1 286.0856 0.34
  313.1327 C13H21N4O3S+ 1 313.1329 -0.76
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  94.0409 6575.5 6
  95.0492 15155.4 15
  102.0372 14463 14
  108.0807 25487 25
  110.0965 217253.3 215
  125.0055 41241.4 40
  130.0559 108939.7 107
  138.0915 1009209.5 999
  139.0988 5926.7 5
  140.107 21880.9 21
  143.0162 323016.5 319
  144.0766 4999.6 4
  156.1019 386857.7 382
  162.9942 4851.4 4
  170.0633 7537.6 7
  176.0488 277610.4 274
  188.0741 950788 941
  192.0437 25943.7 25
  222.0823 48432.2 47
  231.1161 9786.6 9
  267.139 5112.4 5
  268.075 81255.2 80
  286.0857 65352.5 64
  313.1327 32748.1 32
//

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