ACCESSION: MSBNK-Eawag-EA273811
RECORD_TITLE: Ranitidine N-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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.4 min
AC$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$SPLASH: splash10-0fc1-2900000000-fb4c885cb7c385286f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0417 C3H5N+ 1 55.0417 0.17
56.0494 C3H6N+ 1 56.0495 -0.99
61.0106 C2H5S+ 1 61.0106 0.04
71.0602 C3H7N2+ 1 71.0604 -2.04
81.0335 C5H5O+ 1 81.0335 0.11
83.0605 C4H7N2+ 1 83.0604 1.03
84.0682 C4H8N2+ 1 84.0682 -0.59
88.0216 C3H6NS+ 1 88.0215 0.15
95.0492 C6H7O+ 1 95.0491 0.2
97.076 C5H9N2+ 1 97.076 0.05
98.0838 C5H10N2+ 1 98.0838 0
101.0297 C4H7NS+ 1 101.0294 2.85
102.0372 C4H8NS+ 1 102.0372 0.13
107.0492 C7H7O+ 1 107.0491 0.27
110.0602 C6H8NO+ 1 110.06 1.09
115.0323 C4H7N2S+ 1 115.0324 -1.7
121.076 C7H9N2+ 1 121.076 -0.53
124.0757 C7H10NO+ 1 124.0757 -0.08
125.0056 C6H5OS+ 1 125.0056 0.3
129.0482 C5H9N2S+ 1 129.0481 0.65
130.0559 C5H10N2S+ 1 130.0559 -0.39
131.0636 C5H11N2S+ 1 131.0637 -0.81
133.0523 C8H7NO+ 1 133.0522 0.56
135.0261 C8H7S+ 1 135.0263 -1.39
135.0917 C8H11N2+ 1 135.0917 0.48
147.0678 C9H9NO+ 2 147.0679 -0.31
148.0758 C9H10NO+ 2 148.0757 0.47
149.0709 C8H9N2O+ 2 149.0709 -0.26
151.0208 C8H7OS+ 1 151.0212 -2.4
153.0369 C8H9OS+ 1 153.0369 0.51
163.0865 C9H11N2O+ 2 163.0866 -0.67
164.0944 C9H12N2O+ 2 164.0944 -0.21
165.1023 C9H13N2O+ 2 165.1022 0.12
167.0637 C8H11N2S+ 1 167.0637 -0.33
176.0489 C5H10N3O2S+ 2 176.0488 0.72
177.1023 C10H13N2O+ 2 177.1022 0.12
178.0318 C9H8NOS+ 1 178.0321 -1.47
181.0796 C9H13N2S+ 1 181.0794 1.07
191.118 C11H15N2O+ 2 191.1179 0.37
192.0478 C10H10NOS+ 1 192.0478 -0.01
223.0889 C11H15N2OS+ 1 223.09 -4.98
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0417 4905.9 32
56.0494 2717.4 18
61.0106 2366.7 15
71.0602 2410.5 16
81.0335 40165.6 269
83.0605 3307.5 22
84.0682 6898.8 46
88.0216 1918.5 12
95.0492 7256 48
97.076 45971.6 308
98.0838 43948.3 294
101.0297 2240.3 15
102.0372 148856 999
107.0492 14550 97
110.0602 4640.8 31
115.0323 2883.2 19
121.076 7935.2 53
124.0757 6937 46
125.0056 142602.5 957
129.0482 4568.4 30
130.0559 46600.8 312
131.0636 2612.9 17
133.0523 2955.1 19
135.0261 3532.3 23
135.0917 13950.5 93
147.0678 4450.3 29
148.0758 22173.3 148
149.0709 7837.8 52
151.0208 2446.2 16
153.0369 2594.5 17
163.0865 9576.7 64
164.0944 8186.2 54
165.1023 23345.1 156
167.0637 7770.6 52
176.0489 16708.1 112
177.1023 22869.3 153
178.0318 4626.8 31
181.0796 8436.9 56
191.118 18879.7 126
192.0478 4975.6 33
223.0889 2363.7 15
//
