ACCESSION: MSBNK-Athens_Univ-AU111505
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1115
CH$NAME: Ranitidine
CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O3S
CH$EXACT_MASS: 314.1412616
CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS
66357-35-5
CH$LINK: CHEBI
8776
CH$LINK: KEGG
D00422
CH$LINK: PUBCHEM
CID:3001055
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
2272523
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$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 315.1486
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$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-fd0ea2e984b4ce58b9df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0481 C5H5N3+ 2 107.0478 3.03
114.0363 C5H8NS+ 3 114.0372 -8.04
115.0319 C4H7N2S+ 2 115.0324 -4.41
117.0473 C4H9N2S+ 3 117.0481 -6.94
117.0562 H11N3O2S+ 4 117.0566 -4.17
118.0323 C4H8NOS+ 2 118.0321 1.5
118.0645 H12N3O2S+ 4 118.0645 0.12
119.0476 C6H5N3+ 4 119.0478 -2.01
119.0589 C4H9NO3+ 4 119.0577 10.24
119.0675 C3H9N3O2+ 1 119.0689 -12.19
120.0441 C7H6NO+ 3 120.0444 -2.73
120.0674 C7H8N2+ 3 120.0682 -6.69
120.0797 H14N3O2S+ 4 120.0801 -3.13
122.0597 C7H8NO+ 3 122.06 -2.97
122.0802 C2H10N4O2+ 2 122.0798 3.03
122.095 H16N3O2S+ 5 122.0958 -6.34
123.0249 C7H7S+ 3 123.0263 -11.76
123.0653 C5H7N4+ 3 123.0665 -9.61
123.0911 C7H11N2+ 3 123.0917 -4.85
124.0325 C7H8S+ 3 124.0341 -13.29
124.0748 C5H8N4+ 2 124.0743 3.67
125.0049 C6H5OS+ 3 125.0056 -5.32
126.009 C3[13]CH3N3S+ 1 126.0081 6.85
126.0363 C6H8NS+ 3 126.0372 -6.83
127.0208 C6H7OS+ 2 127.0212 -3.28
127.0731 C5H9N3O+ 2 127.074 -7.11
129.047 C5H9N2S+ 4 129.0481 -8.7
131.0265 C4H7N2OS+ 2 131.0274 -6.42
131.06 H11N4O2S+ 4 131.0597 2.14
133.0753 H13N4O2S+ 4 133.0754 -0.88
134.0171 C8H6S+ 3 134.0185 -9.96
134.0588 C6H6N4+ 4 134.0587 0.83
134.082 C5H12NO3+ 5 134.0812 6.37
135.0252 C8H7S+ 3 135.0263 -8.03
135.0907 H15N4O2S+ 5 135.091 -2.68
136.0202 C7H6NS+ 4 136.0215 -9.81
136.0744 C6H8N4+ 4 136.0743 0.26
137.0047 C5H3N3S+ 3 137.0042 3.62
137.0831 H15N3O3S+ 4 137.0829 1.77
137.1064 H17N4O2S+ 5 137.1067 -2.1
138.0117 C5H4N3S+ 5 138.012 -2.16
138.0357 C4H10O3S+ 4 138.0345 8.74
138.0909 H16N3O3S+ 4 138.0907 1.18
139.0314 C6H7N2S+ 4 139.0324 -7.31
140.0359 CH8N4O2S+ 5 140.0362 -2.74
140.0513 C4H12O3S+ 4 140.0502 7.87
142.0423 C10H6O+ 5 142.0413 6.63
144.0666 CH12N4O2S+ 5 144.0675 -6.6
145.0419 C5H9N2OS+ 3 145.043 -7.65
145.0754 CH13N4O2S+ 4 145.0754 0.05
146.0598 C9H8NO+ 4 146.06 -1.53
146.0818 C6H12NO3+ 5 146.0812 4.13
147.0543 H11N4O3S+ 3 147.0546 -2.28
147.0667 C7H7N4+ 5 147.0665 1.11
147.0908 CH15N4O2S+ 5 147.091 -1.26
148.0745 C7H8N4+ 5 148.0743 0.99
149.0704 H13N4O3S+ 2 149.0703 0.48
149.106 CH17N4O2S+ 5 149.1067 -4.58
150.0361 C8H8NS+ 4 150.0372 -7.34
150.09 C7H10N4+ 5 150.09 -0.08
150.1131 C6H16NO3+ 5 150.1125 4
151.0198 C6H5N3S+ 5 151.0199 -0.57
151.0433 C5H11O3S+ 4 151.0423 6.39
152.0255 C11H4O+ 4 152.0257 -1
152.0523 C8H10NS+ 4 152.0528 -3.73
153.0369 C8H9OS+ 3 153.0369 0.27
153.0472 C7H9N2S+ 4 153.0481 -6.09
154.0529 C10H6N2+ 5 154.0525 2.06
159.0448 C10H7O2+ 4 159.0441 4.39
159.0902 C2H15N4O2S+ 5 159.091 -5.08
160.0495 C8H6N3O+ 2 160.0505 -6.22
160.0748 C2H14N3O3S+ 5 160.075 -1.18
160.0955 C5H12N4O2+ 3 160.0955 0.25
161.0694 CH13N4O3S+ 3 161.0703 -5.36
161.0792 C5H11N3O3+ 3 161.0795 -1.76
161.1058 C2H17N4O2S+ 5 161.1067 -5.73
162.0766 CH14N4O3S+ 3 162.0781 -9.04
163.0857 CH15N4O3S+ 3 163.0859 -1.68
163.1222 C2H19N4O2S+ 5 163.1223 -0.67
164.0144 C6H4N4S+ 5 164.0151 -4.18
164.0518 C9H10NS+ 4 164.0528 -6.62
165.101 CH17N4O3S+ 3 165.1016 -3.3
166.0312 C6H6N4S+ 5 166.0308 2.68
166.0558 C8H10N2S+ 3 166.0559 -0.72
166.1044 C4H14N4O3+ 3 166.106 -10
167.0627 C8H11N2S+ 4 167.0637 -6.15
168.0658 C8H10NO3+ 5 168.0655 1.86
173.1069 C3H17N4O2S+ 6 173.1067 1.54
174.0925 C6H14N4S+ 5 174.0934 -4.82
175.0851 C2H15N4O3S+ 3 175.0859 -4.76
176.0488 C5H10N3O2S+ 5 176.0488 -0.22
176.0942 C10H12N2O+ 4 176.0944 -1.4
177.1011 C2H17N4O3S+ 3 177.1016 -2.59
178.031 C7H6N4S+ 5 178.0308 1.27
179.1181 C10H15N2O+ 3 179.1179 1.37
180.0272 C6H4N4O3+ 3 180.0278 -3.24
180.0478 C9H10NOS+ 4 180.0478 0.07
181.0783 C9H13N2S+ 4 181.0794 -5.83
182.0822 C9H12NO3+ 5 182.0812 5.4
189.1019 C3H17N4O3S+ 4 189.1016 1.63
191.1171 C3H19N4O3S+ 4 191.1172 -0.68
192.0463 C8H8N4S+ 5 192.0464 -0.63
192.1229 C6H16N4O3+ 3 192.1217 6.18
193.0508 C11H5N4+ 5 193.0509 -0.52
194.0624 C8H10N4S+ 5 194.0621 1.52
195.094 C10H15N2S+ 4 195.095 -5.17
209.0735 C10H13N2OS+ 3 209.0743 -3.73
223.0889 C11H15N2OS+ 2 223.09 -4.64
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
107.0481 672 9
114.0363 392 5
115.0319 980 13
117.0473 3028 41
117.0562 1760 23
118.0323 788 10
118.0645 6604 89
119.0476 1112 15
119.0589 2192 29
119.0675 884 12
120.0441 828 11
120.0674 1672 22
120.0797 3344 45
122.0597 2136 29
122.0802 2556 34
122.095 524 7
123.0249 2488 33
123.0653 440 5
123.0911 1200 16
124.0325 864 11
124.0748 3212 43
125.0049 73400 999
126.009 5224 71
126.0363 472 6
127.0208 804 10
127.0731 504 6
129.047 10060 136
131.0265 832 11
131.06 3680 50
133.0753 4340 59
134.0171 548 7
134.0588 5008 68
134.082 2952 40
135.0252 2796 38
135.0907 34724 472
136.0202 748 10
136.0744 2364 32
137.0047 1384 18
137.0831 716 9
137.1064 3316 45
138.0117 804 10
138.0357 1240 16
138.0909 828 11
139.0314 2512 34
140.0359 468 6
140.0513 1740 23
142.0423 772 10
144.0666 636 8
145.0419 724 9
145.0754 1328 18
146.0598 3256 44
146.0818 772 10
147.0543 1780 24
147.0667 4996 67
147.0908 5428 73
148.0745 49196 669
149.0704 12172 165
149.106 2668 36
150.0361 4616 62
150.09 1208 16
150.1131 504 6
151.0198 6012 81
151.0433 1012 13
152.0255 1016 13
152.0523 1388 18
153.0369 756 10
153.0472 1000 13
154.0529 872 11
159.0448 3536 48
159.0902 1764 24
160.0495 384 5
160.0748 3168 43
160.0955 520 7
161.0694 832 11
161.0792 652 8
161.1058 964 13
162.0766 1184 16
163.0857 18760 255
163.1222 1104 15
164.0144 764 10
164.0518 900 12
165.101 8172 111
166.0312 560 7
166.0558 572 7
166.1044 736 10
167.0627 5144 70
168.0658 580 7
173.1069 436 5
174.0925 408 5
175.0851 444 6
176.0488 2108 28
176.0942 852 11
177.1011 20364 277
178.031 11056 150
179.1181 428 5
180.0272 368 5
180.0478 556 7
181.0783 4204 57
182.0822 384 5
189.1019 520 7
191.1171 4444 60
192.0463 5520 75
192.1229 496 6
193.0508 1052 14
194.0624 1612 21
195.094 656 8
209.0735 780 10
223.0889 1280 17
//
