ACCESSION: MSBNK-Athens_Univ-AU219405
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2194
CH$NAME: Ranitidine-N-oxide
CH$NAME: Ranitidine N-oxide
CH$NAME: N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1361762
CH$SMILES: CN\C(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C/[N+]([O-])=O
CH$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: CHEBI
83498
CH$LINK: PUBCHEM
CID:3033888
CH$LINK: INCHIKEY
DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER
2298463
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.3 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 331.1442
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004j-0900000000-f275479afd215e30736c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0376 C5H8NS+ 1 114.0372 3.66
115.0319 C4H7N2S+ 2 115.0324 -4.59
117.048 C4H9N2S+ 1 117.0481 -0.46
117.0559 H11N3O2S+ 4 117.0566 -6.46
118.0309 C2H6N4S+ 4 118.0308 1.03
118.0641 H12N3O2S+ 4 118.0645 -2.81
119.0489 C8H7O+ 4 119.0491 -2.43
119.059 C4H9NO3+ 3 119.0577 11.21
119.0706 C5H11O3+ 4 119.0703 2.53
120.0442 C7H6NO+ 4 120.0444 -1.67
120.0668 C4H10NO3+ 3 120.0655 10.77
120.0802 H14N3O2S+ 4 120.0801 0.24
122.0597 C7H8NO+ 5 122.06 -3.02
122.0821 C4H12NO3+ 4 122.0812 7.81
123.0257 C7H7S+ 2 123.0263 -5.23
123.0669 C5H7N4+ 4 123.0665 3.15
123.0904 C7H11N2+ 3 123.0917 -10.44
124.0328 C7H8S+ 2 124.0341 -10.94
124.075 C7H10NO+ 4 124.0757 -5.33
125.0049 C6H5OS+ 2 125.0056 -5.33
126.0086 C3[13]CH3N3S+ 1 126.0081 3.95
126.0354 C3H10O3S+ 4 126.0345 6.76
127.0197 C4H5N3S+ 3 127.0199 -1.05
129.0473 C5H9N2S+ 3 129.0481 -6.23
130.055 C5H10N2S+ 3 130.0559 -6.99
131.0601 C4[13]CH10N2S+ 1 131.0598 2.39
132.0796 CH14N3O2S+ 4 132.0801 -4.11
133.0752 H13N4O2S+ 4 133.0754 -1.11
134.018 C8H6S+ 2 134.0185 -3.23
134.0588 C6H6N4+ 5 134.0587 1
134.0824 H14N4O2S+ 5 134.0832 -6.07
135.0256 C8H7S+ 3 135.0263 -5.52
135.0909 H15N4O2S+ 4 135.091 -1.11
136.0207 C7H6NS+ 4 136.0215 -6.24
136.0748 H14N3O3S+ 5 136.075 -1.95
137.0051 C7H5OS+ 2 137.0056 -3.56
137.0812 C5H13O4+ 5 137.0808 2.45
137.1066 H17N4O2S+ 4 137.1067 -0.3
138.0122 C5H4N3S+ 3 138.012 0.87
138.036 C7H8NS+ 4 138.0372 -8.82
139.018 C10H3O+ 4 139.0178 0.87
139.0314 C6H7N2S+ 3 139.0324 -7.38
140.0519 C7H10NS+ 4 140.0528 -6.82
143.0616 C3H13NO3S+ 4 143.0611 3.55
144.0664 C6H10NO3+ 5 144.0655 6.3
145.0432 C5H9N2OS+ 2 145.043 1.19
145.0757 CH13N4O2S+ 4 145.0754 2.16
146.0592 CH12N3O3S+ 6 146.0594 -1.33
146.0825 CH14N4O2S+ 5 146.0832 -4.91
147.0551 C8H7N2O+ 4 147.0553 -1.08
147.067 CH13N3O3S+ 6 147.0672 -1.73
147.0904 CH15N4O2S+ 5 147.091 -4.21
148.0747 CH14N3O3S+ 5 148.075 -1.96
148.0983 CH16N4O2S+ 5 148.0988 -3.63
149.0705 H13N4O3S+ 4 149.0703 1.7
149.106 CH17N4O2S+ 5 149.1067 -4.54
150.0362 C8H8NS+ 4 150.0372 -6.73
150.0738 CH14N3O3[34]S+ 1 150.0714 16.22
150.0903 C7H10N4+ 6 150.09 1.99
151.0202 C6H5N3S+ 4 151.0199 1.98
151.042 C5H11O3S+ 4 151.0423 -2.25
152.0511 C5H12O3S+ 5 152.0502 6.4
153.0363 C8H9OS+ 3 153.0369 -3.86
153.0473 C7H9N2S+ 3 153.0481 -5.07
154.0528 C10H6N2+ 4 154.0525 1.31
159.0445 C10H7O2+ 5 159.0441 2.97
159.0903 C2H15N4O2S+ 5 159.091 -4.71
160.0745 C8H8N4+ 6 160.0743 1.01
160.0973 C7H14NO3+ 5 160.0968 3.13
161.0153 C5H7NO3S+ 4 161.0141 7.41
161.0708 C9H9N2O+ 4 161.0709 -0.59
161.1066 C2H17N4O2S+ 4 161.1067 -0.68
162.0771 C6H12NO4+ 5 162.0761 6.08
162.0901 C8H10N4+ 6 162.09 0.67
163.1221 C2H19N4O2S+ 5 163.1223 -1.39
164.0157 C6H4N4S+ 5 164.0151 3.35
164.0522 C9H10NS+ 4 164.0528 -3.94
164.0921 C6H14NO4+ 5 164.0917 1.97
165.101 CH17N4O3S+ 5 165.1016 -3.3
167.063 C8H11N2S+ 4 167.0637 -4.4
170.0617 C6H10N4S+ 6 170.0621 -1.95
175.0848 C7H13NO4+ 5 175.0839 5.33
176.0478 C10H8O3+ 5 176.0468 5.49
176.092 C7H14NO4+ 5 176.0917 1.62
177.1015 C2H17N4O3S+ 5 177.1016 -0.77
178.0312 C7H6N4S+ 5 178.0308 2.54
179.0348 C6[13]CH6N4S+ 1 179.0347 0.61
179.118 C10H15N2O+ 5 179.1179 0.89
180.0467 C7H8N4S+ 5 180.0464 1.72
181.0783 C9H13N2S+ 4 181.0794 -5.78
182.0823 C4H14N4O2S+ 5 182.0832 -5.07
189.102 C11H13N2O+ 5 189.1022 -1.07
191.1171 C3H19N4O3S+ 5 191.1172 -0.93
192.0467 C8H8N4S+ 6 192.0464 1.67
194.0624 C8H10N4S+ 6 194.0621 1.94
195.094 C10H15N2S+ 4 195.095 -5.56
209.0733 C10H13N2OS+ 4 209.0743 -5
223.0903 C11H15N2OS+ 3 223.09 1.7
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
114.0376 732 6
115.0319 1196 10
117.048 4004 33
117.0559 1720 14
118.0309 1488 12
118.0641 7472 63
119.0489 1116 9
119.059 1908 16
119.0706 932 7
120.0442 852 7
120.0668 2268 19
120.0802 5584 47
122.0597 3688 31
122.0821 3664 31
123.0257 3356 28
123.0669 796 6
123.0904 1136 9
124.0328 1224 10
124.075 4724 40
125.0049 117848 999
126.0086 7528 63
126.0354 876 7
127.0197 668 5
129.0473 10260 86
130.055 52188 442
131.0601 4248 36
132.0796 1916 16
133.0752 5240 44
134.018 616 5
134.0588 8424 71
134.0824 3256 27
135.0256 4380 37
135.0909 51296 434
136.0207 836 7
136.0748 3888 32
137.0051 2716 23
137.0812 1152 9
137.1066 5848 49
138.0122 1344 11
138.036 1576 13
139.018 612 5
139.0314 2532 21
140.0519 1356 11
143.0616 884 7
144.0664 684 5
145.0432 1308 11
145.0757 1856 15
146.0592 3068 26
146.0825 1296 10
147.0551 2060 17
147.067 7840 66
147.0904 6632 56
148.0747 67120 568
148.0983 3880 32
149.0705 18108 153
149.106 3484 29
150.0362 4396 37
150.0738 1664 14
150.0903 1448 12
151.0202 9900 83
151.042 1164 9
152.0511 2040 17
153.0363 1200 10
153.0473 1708 14
154.0528 920 7
159.0445 2580 21
159.0903 2188 18
160.0745 3848 32
160.0973 600 5
161.0153 592 5
161.0708 752 6
161.1066 1264 10
162.0771 952 8
162.0901 856 7
163.1221 2072 17
164.0157 828 7
164.0522 1124 9
164.0921 5576 47
165.101 22448 190
167.063 8072 68
170.0617 716 6
175.0848 728 6
176.0478 3064 25
176.092 1408 11
177.1015 34324 290
178.0312 14868 126
179.0348 1640 13
179.118 1024 8
180.0467 640 5
181.0783 5724 48
182.0823 860 7
189.102 984 8
191.1171 9156 77
192.0467 8824 74
194.0624 2736 23
195.094 688 5
209.0733 1572 13
223.0903 2004 16
//
