ACCESSION: MSBNK-Eawag-EA273808
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0089-0859000000-c8d91819d5235c8d0917
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0216 C3H6NS+ 1 88.0215 0.15
98.0838 C5H10N2+ 1 98.0838 -0.61
102.0374 C4H8NS+ 1 102.0372 1.8
124.0756 C7H10NO+ 1 124.0757 -0.49
125.0053 C6H5OS+ 1 125.0056 -2.26
130.0558 C5H10N2S+ 1 130.0559 -1.08
131.0637 C5H11N2S+ 1 131.0637 -0.35
144.0768 C5H10N3O2+ 1 144.0768 0.19
170.0633 C8H12NOS+ 1 170.0634 -0.83
176.0487 C5H10N3O2S+ 2 176.0488 -0.65
188.0484 C6H10N3O2S+ 1 188.0488 -2.25
191.1182 C11H15N2O+ 1 191.1179 1.83
224.0977 C11H16N2OS+ 1 224.0978 -0.52
225.1053 C11H17N2OS+ 1 225.1056 -1.42
241.1004 C11H17N2O2S+ 1 241.1005 -0.39
270.0906 C11H16N3O3S+ 1 270.0907 -0.29
331.1433 C13H23N4O4S+ 1 331.1435 -0.31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
88.0216 10390.1 26
98.0838 14773.2 38
102.0374 4718.1 12
124.0756 108717.9 281
125.0053 2698 6
130.0558 16682.2 43
131.0637 3299.6 8
144.0768 34586.5 89
170.0633 5342.5 13
176.0487 168829.7 436
188.0484 4311.5 11
191.1182 3521.9 9
224.0977 27774.7 71
225.1053 6974.4 18
241.1004 3485.2 9
270.0906 187045.1 483
331.1433 386084.6 999
//
