ACCESSION: MSBNK-Eawag-EA273708
RECORD_TITLE: Ranitidine-S-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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$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$SPLASH: splash10-001i-0309000000-800523b945aaf88aa450
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.27
68.0496 C4H6N+ 1 68.0495 1.39
82.0652 C5H8N+ 1 82.0651 0.42
94.0412 C6H6O+ 1 94.0413 -1.34
95.0491 C6H7O+ 1 95.0491 -0.01
108.0807 C7H10N+ 1 108.0808 -1.07
110.0964 C7H12N+ 1 110.0964 -0.23
116.9813 C3HO5+ 1 116.9818 -4.61
130.0558 C5H10N2S+ 1 130.0559 -0.7
138.0913 C8H12NO+ 2 138.0913 -0.08
139.0988 C8H13NO+ 1 139.0992 -2.27
140.1067 C8H14NO+ 1 140.107 -2.29
143.0161 C6H7O2S+ 1 143.0161 -0.12
156.1019 C8H14NO2+ 1 156.1019 -0.03
176.0488 C13H6N+ 2 176.0495 -3.89
188.0739 C8H14NO2S+ 1 188.074 -0.35
192.0438 C11H4N4+ 3 192.043 4.02
222.082 C11H14N2OS+ 1 222.0821 -0.57
268.075 C11H14N3O3S+ 1 268.075 -0.03
286.0856 C11H16N3O4S+ 1 286.0856 0.13
313.1334 C13H21N4O3S+ 1 313.1329 1.48
331.1437 C13H23N4O4S+ 1 331.1435 0.75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.0651 7390.7 5
68.0496 4266.4 3
82.0652 4653.4 3
94.0412 20625.5 16
95.0491 13450.3 10
108.0807 2633.4 2
110.0964 86410.2 68
116.9813 1676.5 1
130.0558 23499.2 18
138.0913 216973.2 172
139.0988 6224.3 4
140.1067 3518 2
143.0161 48796.5 38
156.1019 42955.9 34
176.0488 31899.6 25
188.0739 55130.4 43
192.0438 12103 9
222.082 6137.1 4
268.075 7360 5
286.0856 9163.3 7
313.1334 2467.8 1
331.1437 1254158.3 999
//
