ACCESSION: MSBNK-Eawag-EA273703
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$SPLASH: splash10-01p9-1900000000-7b3491794012d7b546e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.51
68.0494 C4H6N+ 1 68.0495 -1.41
82.0652 C5H8N+ 1 82.0651 1.03
84.0678 C4H8N2+ 1 84.0682 -4.4
93.0696 C7H9+ 1 93.0699 -3.3
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.2
95.0731 C6H9N+ 1 95.073 1.99
96.0568 C6H8O+ 1 96.057 -1.84
98.0842 C5H10N2+ 1 98.0838 3.77
108.0808 C7H10N+ 1 108.0808 0.13
110.0965 C7H12N+ 1 110.0964 0.67
125.0053 C6H5OS+ 1 125.0056 -2.18
130.056 C5H10N2S+ 1 130.0559 0.69
138.0914 C8H12NO+ 1 138.0913 0.65
139.0992 C8H13NO+ 1 139.0992 0.18
143.0161 C6H7O2S+ 1 143.0161 -0.26
146.0507 C5H10N2OS+ 1 146.0508 -0.65
176.049 C13H6N+ 2 176.0495 -2.87
188.0739 C8H14NO2S+ 1 188.074 -0.62
192.0438 C11H4N4+ 3 192.043 3.92
193.0513 C5H11N3O3S+ 3 193.0516 -1.37
222.0818 C11H14N2OS+ 1 222.0821 -1.69
240.0929 C11H16N2O2S+ 1 240.0927 0.67
268.0754 C11H14N3O3S+ 2 268.075 1.24
286.0853 C11H16N3O4S+ 1 286.0856 -1.06
331.145 C13H23N4O4S+ 1 331.1435 4.67
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.065 14525 11
68.0494 17845.7 13
82.0652 15260.8 11
84.0678 5682.6 4
93.0696 7743.1 5
94.0414 232660.7 180
95.0492 61313.2 47
95.0731 6338.5 4
96.0568 23802.7 18
98.0842 12766.2 9
108.0808 16916 13
110.0965 684501.4 530
125.0053 9826.5 7
130.056 49580.7 38
138.0914 1289669.5 999
139.0992 43354 33
143.0161 43180.5 33
146.0507 14570.3 11
176.049 42973.9 33
188.0739 18736 14
192.0438 91947.9 71
193.0513 6423.2 4
222.0818 28212.9 21
240.0929 10044.7 7
268.0754 9519.5 7
286.0853 7292.2 5
331.145 58048 44
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