ACCESSION: MSBNK-Eawag-EA273712
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-03dl-9500000000-8709538958b188a7b55d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.19
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.1
65.0387 C5H5+ 1 65.0386 2.36
66.0465 C5H6+ 1 66.0464 1.79
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.21
79.0542 C6H7+ 1 79.0542 -0.34
80.0496 C5H6N+ 1 80.0495 2.05
81.0336 C5H5O+ 1 81.0335 1.1
81.0573 C5H7N+ 1 81.0573 0.36
81.0699 C6H9+ 1 81.0699 0.16
82.0652 C5H8N+ 1 82.0651 0.54
83.0603 C4H7N2+ 1 83.0604 -0.78
88.9929 C2H3NOS+ 1 88.993 -1.08
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 1.54
94.0414 C6H6O+ 1 94.0413 0.89
94.0651 C6H8N+ 1 94.0651 -0.27
95.0492 C6H7O+ 1 95.0491 0.62
95.073 C6H9N+ 1 95.073 0.31
96.0571 C6H8O+ 1 96.057 0.98
97.076 C5H9N2+ 1 97.076 0.16
98.0839 C5H10N2+ 1 98.0838 0.41
99.0553 C4H7N2O+ 1 99.0553 -0.3
102.0375 C4H8NS+ 1 102.0372 2.97
108.0808 C7H10N+ 1 108.0808 0.5
110.0965 C7H12N+ 1 110.0964 0.58
117.0245 C4H7NOS+ 1 117.0243 2
123.0679 C7H9NO+ 1 123.0679 0.12
125.0052 C6H5OS+ 1 125.0056 -2.66
130.0559 C5H10N2S+ 1 130.0559 0.15
138.0916 C8H12NO+ 1 138.0913 2.02
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0416 5698.3 18
56.0495 5946 19
58.0651 57286 186
65.0387 2838.3 9
66.0465 6261 20
67.0543 16977.2 55
68.0495 23643.6 77
79.0542 11945.6 38
80.0496 3347 10
81.0336 5178.1 16
81.0573 8982 29
81.0699 18028.2 58
82.0652 63137.5 205
83.0603 2783 9
88.9929 2839.3 9
91.0542 3999 13
93.07 8724.6 28
94.0414 221194.4 720
94.0651 28124.5 91
95.0492 29907.6 97
95.073 43203.2 140
96.0571 3030.3 9
97.076 29448.2 95
98.0839 15769.8 51
99.0553 4792.9 15
102.0375 3202.2 10
108.0808 55713.1 181
110.0965 306661.1 999
117.0245 3009.6 9
123.0679 3094.5 10
125.0052 2295.7 7
130.0559 8366.2 27
138.0916 20660.4 67
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