ACCESSION: MSBNK-Eawag-EA273711
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-6900000000-9a297ae2d4e98d09a005
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0417 C3H5N+ 1 55.0417 0.9
56.0495 C3H6N+ 1 56.0495 0.79
58.0651 C3H8N+ 1 58.0651 0.07
66.0465 C5H6+ 1 66.0464 1.34
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.8
79.0543 C6H7+ 1 79.0542 1.43
81.0573 C5H7N+ 1 81.0573 0.24
81.07 C6H9+ 1 81.0699 1.15
82.0652 C5H8N+ 1 82.0651 0.91
84.0682 C4H8N2+ 1 84.0682 0.36
88.9931 C2H3NOS+ 1 88.993 0.83
93.07 C7H9+ 1 93.0699 1.22
94.0414 C6H6O+ 1 94.0413 1.1
94.0651 C6H8N+ 1 94.0651 -0.59
95.0492 C6H7O+ 1 95.0491 0.83
95.073 C6H9N+ 1 95.073 0.52
96.0569 C6H8O+ 1 96.057 -0.9
97.0761 C5H9N2+ 1 97.076 0.67
98.0839 C5H10N2+ 1 98.0838 0.51
99.0555 C4H7N2O+ 1 99.0553 1.72
102.0374 C4H8NS+ 1 102.0372 1.5
108.0808 C7H10N+ 1 108.0808 0.5
110.0965 C7H12N+ 1 110.0964 0.95
117.0244 C4H7NOS+ 1 117.0243 1.06
125.006 C6H5OS+ 1 125.0056 3.66
130.0558 C5H10N2S+ 1 130.0559 -0.54
130.0612 C4H8N3O2+ 1 130.0611 0.67
138.0914 C8H12NO+ 1 138.0913 0.43
143.0161 C6H7O2S+ 1 143.0161 -0.33
147.0588 C5H11N2OS+ 1 147.0587 0.88
192.0421 C11H4N4+ 2 192.043 -4.99
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0417 3378.4 5
56.0495 5091.1 8
58.0651 38465.5 63
66.0465 5071.4 8
67.0543 7920.3 13
68.0495 25510.7 42
79.0543 6942.9 11
81.0573 2947.1 4
81.07 15792.8 26
82.0652 44576.8 73
84.0682 3928.6 6
88.9931 3079 5
93.07 9849.5 16
94.0414 230777 380
94.0651 12178.5 20
95.0492 44923.9 74
95.073 24854.5 41
96.0569 5000.6 8
97.0761 20966.2 34
98.0839 21239.3 35
99.0555 5466.5 9
102.0374 8303.7 13
108.0808 46464.1 76
110.0965 605473.1 999
117.0244 2699 4
125.006 2830.9 4
130.0558 8840.9 14
130.0612 3979.9 6
138.0914 104971.6 173
143.0161 6615.7 10
147.0588 3105.8 5
192.0421 2346.2 3
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