ACCESSION: MSBNK-Eawag-EA273710
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-03dr-2900000000-2522318b9d3dabc92a86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.17
58.0651 C3H8N+ 1 58.0651 -0.1
66.0465 C5H6+ 1 66.0464 2.1
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.65
81.0699 C6H9+ 1 81.0699 0.41
82.0652 C5H8N+ 1 82.0651 0.66
84.0683 C4H8N2+ 1 84.0682 0.6
93.07 C7H9+ 1 93.0699 1.22
94.0414 C6H6O+ 1 94.0413 1
95.0492 C6H7O+ 1 95.0491 0.72
95.0729 C6H9N+ 1 95.073 -0.53
96.0571 C6H8O+ 1 96.057 0.87
97.0761 C5H9N2+ 1 97.076 0.36
98.0839 C5H10N2+ 1 98.0838 0.82
99.0554 C4H7N2O+ 1 99.0553 1.42
102.0372 C4H8NS+ 1 102.0372 -0.07
108.0808 C7H10N+ 1 108.0808 0.22
110.0965 C7H12N+ 1 110.0964 0.86
117.0245 C4H7NOS+ 1 117.0243 1.57
125.0054 C6H5OS+ 1 125.0056 -1.14
130.056 C5H10N2S+ 1 130.0559 0.69
130.0614 C4H8N3O2+ 1 130.0611 1.9
138.0915 C8H12NO+ 1 138.0913 0.79
139.0991 C8H13NO+ 1 139.0992 -0.69
143.0162 C6H7O2S+ 1 143.0161 0.79
146.0509 C5H10N2OS+ 1 146.0508 0.65
147.0587 C5H11N2OS+ 1 147.0587 0.27
176.0489 C13H6N+ 2 176.0495 -3.1
192.0438 C11H4N4+ 3 192.043 4.18
222.0823 C11H14N2OS+ 1 222.0821 0.61
240.0922 C11H16N2O2S+ 1 240.0927 -1.96
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
56.0494 4047.2 6
58.0651 11328.1 18
66.0465 3613.4 5
67.0542 5322.4 8
68.0495 20756.3 33
81.0699 8984.8 14
82.0652 26636.9 42
84.0683 11053.5 17
93.07 8678.4 13
94.0414 183397.8 292
95.0492 54622.2 87
95.0729 9343.4 14
96.0571 10704.1 17
97.0761 10031 15
98.0839 16987.8 27
99.0554 3759.5 5
102.0372 7453.8 11
108.0808 26929.6 42
110.0965 626616.7 999
117.0245 4286.4 6
125.0054 5678.5 9
130.056 15422.5 24
130.0614 11937.2 19
138.0915 416374.1 663
139.0991 5306.4 8
143.0162 11220.1 17
146.0509 5841 9
147.0587 6317 10
176.0489 6398 10
192.0438 19322.3 30
222.0823 4376.3 6
240.0922 2188.3 3
//
