ACCESSION: MSBNK-Eawag-EA273705
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-6900000000-961662eb2ba2aac244d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -1.46
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.1
65.0385 C5H5+ 1 65.0386 -1.64
66.0466 C5H6+ 1 66.0464 3.16
67.0543 C5H7+ 1 67.0542 1.24
68.0495 C4H6N+ 1 68.0495 0.06
81.0699 C6H9+ 1 81.0699 0.53
82.0651 C5H8N+ 1 82.0651 -0.07
84.0683 C4H8N2+ 1 84.0682 1.19
93.0699 C7H9+ 1 93.0699 0.25
94.0414 C6H6O+ 1 94.0413 0.47
94.0652 C6H8N+ 1 94.0651 0.9
95.0491 C6H7O+ 1 95.0491 -0.22
95.0729 C6H9N+ 1 95.073 -0.22
96.057 C6H8O+ 1 96.057 0.14
97.076 C5H9N2+ 1 97.076 -0.05
98.0838 C5H10N2+ 1 98.0838 0
99.055 C4H7N2O+ 1 99.0553 -2.42
102.037 C4H8NS+ 1 102.0372 -1.63
108.0808 C7H10N+ 1 108.0808 0.04
110.0965 C7H12N+ 1 110.0964 0.58
125.0055 C6H5OS+ 1 125.0056 -0.34
130.0559 C5H10N2S+ 1 130.0559 -0.31
138.0913 C8H12NO+ 2 138.0913 -0.65
143.0159 C6H7O2S+ 1 143.0161 -1.66
146.0508 C5H10N2OS+ 1 146.0508 -0.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0416 6877.6 7
56.0494 7867.3 8
58.0651 54235.7 57
65.0385 4999.3 5
66.0466 7177.6 7
67.0543 11152.9 11
68.0495 39058.7 41
81.0699 24721.7 26
82.0651 63533.4 67
84.0683 10304.7 10
93.0699 17410.9 18
94.0414 361432.3 384
94.0652 18481.3 19
95.0491 70534.2 75
95.0729 35693.8 37
96.057 8673 9
97.076 32690.3 34
98.0838 32137.1 34
99.055 6380.7 6
102.037 14884.4 15
108.0808 73727.2 78
110.0965 938416.2 999
125.0055 5533.6 5
130.0559 14756.3 15
138.0913 135751.2 144
143.0159 8351.9 8
146.0508 6970.4 7
//
