ACCESSION: MSBNK-Eawag-EA273813
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 2738
CH$NAME: Ranitidine N-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-, N-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS
73857-20-2
CH$LINK: PUBCHEM
CID:3033888
CH$LINK: INCHIKEY
DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER
2298463
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1444
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$SPLASH: splash10-0f8a-6900000000-0b10314e94f6b4064920
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.01
56.0494 C3H6N+ 1 56.0495 -0.64
57.0448 C2H5N2+ 1 57.0447 1.15
61.0107 C2H5S+ 1 61.0106 0.2
68.0494 C4H6N+ 1 68.0495 -0.52
77.0386 C6H5+ 1 77.0386 0.3
81.0335 C5H5O+ 1 81.0335 0.11
83.0604 C4H7N2+ 1 83.0604 -0.18
88.0215 C3H6NS+ 1 88.0215 -0.76
94.0412 C6H6O+ 1 94.0413 -1.13
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.01
97.0106 C5H5S+ 1 97.0106 0.02
97.076 C5H9N2+ 1 97.076 -0.05
98.0838 C5H10N2+ 1 98.0838 0
101.0295 C4H7NS+ 1 101.0294 1.37
102.0372 C4H8NS+ 1 102.0372 -0.07
104.0494 C7H6N+ 1 104.0495 -0.53
107.0491 C7H7O+ 1 107.0491 -0.01
108.057 C7H8O+ 1 108.057 0.5
109.076 C6H9N2+ 1 109.076 -0.13
110.0601 C6H8NO+ 1 110.06 0.72
115.0322 C4H7N2S+ 1 115.0324 -2.05
117.0481 C4H9N2S+ 1 117.0481 0.38
118.0652 C8H8N+ 1 118.0651 0.46
120.0806 C8H10N+ 2 120.0808 -1.55
121.076 C7H9N2+ 1 121.076 -0.04
125.0055 C6H5OS+ 1 125.0056 -0.26
129.0481 C5H9N2S+ 1 129.0481 0.42
130.0559 C5H10N2S+ 1 130.0559 0.07
132.0444 H10N3O3S+ 2 132.0437 4.63
133.0522 C8H7NO+ 2 133.0522 -0.42
134.06 C8H8NO+ 2 134.06 0.07
135.0916 C8H11N2+ 2 135.0917 -0.33
148.0756 C9H10NO+ 2 148.0757 -0.48
149.0709 C8H9N2O+ 2 149.0709 -0.47
151.0212 C8H7OS+ 1 151.0212 -0.21
162.9926 C2H3N4O3S+ 2 162.992 3.7
163.0863 C9H11N2O+ 2 163.0866 -1.53
165.1023 C9H13N2O+ 2 165.1022 0.55
177.1022 C10H13N2O+ 2 177.1022 0.06
178.0318 C9H8NOS+ 1 178.0321 -1.75
192.0478 C10H10NOS+ 1 192.0478 0.25
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
55.0416 2833.6 36
56.0494 6869.1 88
57.0448 1461.8 18
61.0107 5386.6 69
68.0494 1921.3 24
77.0386 1497.1 19
81.0335 77669 999
83.0604 6571.8 84
88.0215 1567.1 20
94.0412 1425.6 18
94.0651 2640.6 33
95.0491 2692.5 34
97.0106 4187 53
97.076 54993 707
98.0838 11037.5 141
101.0295 1833.1 23
102.0372 65857.7 847
104.0494 2062.1 26
107.0491 27510.5 353
108.057 1703.6 21
109.076 1642 21
110.0601 1899.9 24
115.0322 2234.2 28
117.0481 4086.6 52
118.0652 6126.4 78
120.0806 2101.5 27
121.076 10599.5 136
125.0055 32778.3 421
129.0481 3117.8 40
130.0559 6408.8 82
132.0444 12866.4 165
133.0522 8545.9 109
134.06 2127.9 27
135.0916 13240.1 170
148.0756 10858.6 139
149.0709 2260.8 29
151.0212 3004.7 38
162.9926 1384.1 17
163.0863 3617.9 46
165.1023 1694.5 21
177.1022 3526.5 45
178.0318 2226.2 28
192.0478 1969.9 25
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