ACCESSION: MSBNK-Eawag-EA273709
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-01p9-1900000000-5a374685c8b662448887
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.42
67.0543 C5H7+ 1 67.0542 1.84
68.0495 C4H6N+ 1 68.0495 0.36
79.0541 C6H7+ 1 79.0542 -1.1
81.0334 C5H5O+ 1 81.0335 -1.37
81.0699 C6H9+ 1 81.0699 0.78
82.0651 C5H8N+ 1 82.0651 0.17
84.0684 C4H8N2+ 1 84.0682 2.86
93.07 C7H9+ 1 93.0699 1.54
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.62
95.0729 C6H9N+ 1 95.073 -0.11
96.057 C6H8O+ 1 96.057 0.56
97.0758 C5H9N2+ 1 97.076 -2.31
98.084 C5H10N2+ 1 98.0838 1.02
108.0807 C7H10N+ 1 108.0808 -0.33
110.0965 C7H12N+ 1 110.0964 0.86
125.0056 C6H5OS+ 1 125.0056 0.46
130.0559 C5H10N2S+ 1 130.0559 0.22
130.0613 C4H8N3O2+ 1 130.0611 1.28
138.0915 C8H12NO+ 1 138.0913 0.87
139.0992 C8H13NO+ 1 139.0992 0.25
143.0161 C6H7O2S+ 1 143.0161 -0.19
144.0769 C5H10N3O2+ 1 144.0768 1.09
146.0509 C5H10N2OS+ 1 146.0508 0.44
156.1024 C8H14NO2+ 1 156.1019 3.04
176.0489 C13H6N+ 2 176.0495 -3.27
188.0744 C8H14NO2S+ 1 188.074 1.99
192.0438 C11H4N4+ 3 192.043 3.87
193.0518 C5H11N3O3S+ 3 193.0516 1.02
222.0822 C11H14N2OS+ 1 222.0821 0.2
240.0923 C11H16N2O2S+ 1 240.0927 -1.5
268.0749 C11H14N3O3S+ 1 268.075 -0.7
286.0856 C11H16N3O4S+ 1 286.0856 0.02
331.1436 C13H23N4O4S+ 1 331.1435 0.45
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
58.0652 11044.9 13
67.0543 1933 2
68.0495 10846.2 13
79.0541 2176.6 2
81.0334 2307.8 2
81.0699 4818.6 5
82.0651 10520.7 12
84.0684 3078.1 3
93.07 6653 8
94.0414 142265.5 174
95.0492 36507.3 44
95.0729 4636 5
96.057 15152.7 18
97.0758 2246.4 2
98.084 6841.5 8
108.0807 11685.6 14
110.0965 443275.8 542
125.0056 5948.2 7
130.0559 30539.9 37
130.0613 13467.2 16
138.0915 815609 999
139.0992 25969.6 31
143.0161 24113.1 29
144.0769 1934.8 2
146.0509 9474.2 11
156.1024 4321.8 5
176.0489 31737.5 38
188.0744 10507.8 12
192.0438 57298.1 70
193.0518 5247.1 6
222.0822 22373.6 27
240.0923 7949.8 9
268.0749 3524.4 4
286.0856 6999.7 8
331.1436 33724.4 41
//
