ACCESSION: MSBNK-Eawag-EA273801
RECORD_TITLE: Ranitidine N-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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-00di-0490000000-dd300f3467d38c2e259a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0214 C3H6NS+ 1 88.0215 -1.21
98.0837 C5H10N2+ 1 98.0838 -1.73
102.0372 C4H8NS+ 1 102.0372 0.13
117.0477 C4H9N2S+ 1 117.0481 -3.04
124.0757 C7H10NO+ 1 124.0757 0.08
130.0553 C5H10N2S+ 1 130.0559 -4.47
131.0637 C5H11N2S+ 1 131.0637 -0.58
144.0766 C5H10N3O2+ 1 144.0768 -0.78
145.0428 C5H9N2OS+ 1 145.043 -1.38
147.0217 C4H7N2O2S+ 1 147.0223 -3.71
170.0632 C8H12NOS+ 1 170.0634 -1.18
176.0488 C5H10N3O2S+ 2 176.0488 -0.36
188.0485 C6H10N3O2S+ 1 188.0488 -1.94
191.1178 C11H15N2O+ 2 191.1179 -0.36
224.0978 C11H16N2OS+ 1 224.0978 0.06
225.1056 C11H17N2OS+ 1 225.1056 -0.14
241.1007 C11H17N2O2S+ 1 241.1005 0.89
270.0909 C11H16N3O3S+ 2 270.0907 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
//
