ACCESSION: MSBNK-Athens_Univ-AU111504
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; CE: 40 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 40 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 315.1485
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: splash10-0059-0900000000-a889fa5e489d1d1c27fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0322 C4H7N2S+ 2 115.0324 -1.92
117.0476 C4H9N2S+ 2 117.0481 -3.84
118.0316 C4H8NOS+ 2 118.0321 -3.91
118.0648 C8H8N+ 4 118.0651 -2.49
120.0676 C7H8N2+ 3 120.0682 -4.92
120.0793 H14N3O2S+ 5 120.0801 -6.88
122.0587 C5H6N4+ 3 122.0587 -0.13
122.0816 C4H12NO3+ 3 122.0812 3.16
123.0252 C7H7S+ 2 123.0263 -9.1
123.091 C7H11N2+ 3 123.0917 -5.35
124.0747 C5H8N4+ 2 124.0743 2.99
125.0048 C4H3N3S+ 3 125.0042 4.92
127.0004 C6H5O[34]S+ 1 127.0019 -12.01
127.0198 C4H5N3S+ 4 127.0199 -0.66
129.0474 C5H9N2S+ 3 129.0481 -5.47
130.0551 C5H10N2S+ 3 130.0559 -6.46
131.0587 C4[13]CH10N2S+ 1 131.0598 -8.51
132.0435 H10N3O3S+ 4 132.0437 -1.46
132.0795 CH14N3O2S+ 5 132.0801 -5.04
133.0511 C6H5N4+ 4 133.0509 1.44
133.0748 H13N4O2S+ 5 133.0754 -3.99
134.0571 C3H8N3O3+ 4 134.056 8.39
134.0823 H14N4O2S+ 5 134.0832 -6.39
135.0249 C8H7S+ 3 135.0263 -10.36
135.0907 H15N4O2S+ 5 135.091 -2.08
136.0745 C6H8N4+ 4 136.0743 0.84
137.0048 C5H3N3S+ 3 137.0042 4.25
137.0822 C6H9N4+ 4 137.0822 0.07
137.1061 H17N4O2S+ 5 137.1067 -4.31
138.0125 C5H4N3S+ 4 138.012 3.54
138.0355 C4H10O3S+ 4 138.0345 7.26
138.0903 C6H10N4+ 5 138.09 2.47
139.0318 C6H7N2S+ 3 139.0324 -4.87
140.0523 C7H10NS+ 3 140.0528 -4.16
143.0628 C6H11N2S+ 4 143.0637 -6.49
145.042 C5H9N2OS+ 3 145.043 -7.2
145.0753 CH13N4O2S+ 5 145.0754 -0.43
146.0587 C7H6N4+ 4 146.0587 -0.13
146.0817 C6H12NO3+ 5 146.0812 3.9
147.0669 CH13N3O3S+ 5 147.0672 -2.28
147.09 CH15N4O2S+ 5 147.091 -6.88
148.0747 C7H8N4+ 5 148.0743 2.12
149.0705 H13N4O3S+ 2 149.0703 1.15
149.1057 CH17N4O2S+ 5 149.1067 -6.2
150.0361 C8H8NS+ 4 150.0372 -7.36
150.0902 C7H10N4+ 5 150.09 1.4
151.0201 C6H5N3S+ 4 151.0199 1.28
152.0263 C11H4O+ 5 152.0257 4.11
152.0513 C5H12O3S+ 4 152.0502 7.64
153.0358 C6H7N3S+ 4 153.0355 1.54
153.0452 C4H11NO3S+ 5 153.0454 -1.26
154.054 C4H12NO3S+ 4 154.0532 4.95
159.0454 C5H9N3OS+ 4 159.0461 -4.44
159.0905 C2H15N4O2S+ 5 159.091 -3.2
160.0748 C2H14N3O3S+ 5 160.075 -1.27
160.098 C2H16N4O2S+ 5 160.0988 -5.6
161.1056 C7H15NO3+ 5 161.1046 6.17
163.1219 C2H19N4O2S+ 5 163.1223 -2.83
164.0516 C9H10NS+ 4 164.0528 -7.82
164.0928 CH16N4O3S+ 3 164.0938 -5.95
165.1009 CH17N4O3S+ 3 165.1016 -3.95
167.0628 C8H11N2S+ 4 167.0637 -5.8
168.0665 C7[13]CH11N2S+ 1 168.0676 -7
170.0612 C6H10N4S+ 5 170.0621 -4.83
177.1013 C2H17N4O3S+ 3 177.1016 -1.56
178.0311 C7H6N4S+ 5 178.0308 1.75
179.1155 C5H15N4O3+ 3 179.1139 9.39
180.0462 C7H8N4S+ 5 180.0464 -1.04
181.0782 C9H13N2S+ 4 181.0794 -6.71
182.0802 C8[13]CH13N2S+ 1 182.0833 -16.83
191.1169 C3H19N4O3S+ 3 191.1172 -1.98
193.0537 C8H9N4S+ 5 193.0542 -2.81
194.0615 C8H10N4S+ 5 194.0621 -2.81
195.0938 C10H15N2S+ 4 195.095 -6.34
207.0923 C8H17NO3S+ 5 207.0924 -0.32
209.0732 C10H13N2OS+ 3 209.0743 -5.26
223.0894 C11H15N2OS+ 2 223.09 -2.53
224.0963 C11H16N2OS+ 2 224.0978 -6.49
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
115.0322 1480 9
117.0476 2972 18
118.0316 2396 14
118.0648 2676 16
120.0676 848 5
120.0793 2028 12
122.0587 2028 12
122.0816 2744 17
123.0252 1488 9
123.091 1116 6
124.0747 7912 49
125.0048 160652 999
127.0004 6312 39
127.0198 1052 6
129.0474 8616 53
130.0551 110980 690
131.0587 7508 46
132.0435 12004 74
132.0795 1200 7
133.0511 12576 78
133.0748 3000 18
134.0571 3428 21
134.0823 1956 12
135.0249 3432 21
135.0907 38208 237
136.0745 3116 19
137.0048 1200 7
137.0822 2296 14
137.1061 2112 13
138.0125 1464 9
138.0355 804 4
138.0903 3832 23
139.0318 1400 8
140.0523 1232 7
143.0628 904 5
145.042 2932 18
145.0753 940 5
146.0587 1432 8
146.0817 1524 9
147.0669 9424 58
147.09 4424 27
148.0747 60560 376
149.0705 17536 109
149.1057 2300 14
150.0361 2836 17
150.0902 1640 10
151.0201 5744 35
152.0263 1452 9
152.0513 1768 10
153.0358 3340 20
153.0452 1828 11
154.054 2044 12
159.0454 4388 27
159.0905 1524 9
160.0748 3308 20
160.098 1040 6
161.1056 1160 7
163.1219 2872 17
164.0516 948 5
164.0928 11284 70
165.1009 28128 174
167.0628 12280 76
168.0665 936 5
170.0612 2760 17
177.1013 44704 277
178.0311 12868 80
179.1155 1212 7
180.0462 864 5
181.0782 14904 92
182.0802 1888 11
191.1169 33316 207
193.0537 4896 30
194.0615 5004 31
195.0938 852 5
207.0923 868 5
209.0732 3544 22
223.0894 4156 25
224.0963 1632 10
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