ACCESSION: MSBNK-Athens_Univ-AU111501
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.9 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1115
CH$NAME: Ranitidine
CH$NAME: 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$EXACT_MASS: 314.1413
CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCc1ccc(o1)CN(C)C
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
CH$LINK: CAS
66357-35-5
CH$LINK: PUBCHEM
CID:5039
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4863
CH$LINK: COMPTOX
DTXSID8045191
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.9 eV
AC$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$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 315.1506
MS$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 1.8.1
PK$SPLASH: splash10-004i-2900000000-9f33422fcf1d8d107cab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0408 C3H5N+ 1 55.0417 -14.73
56.0488 C3H6N+ 1 56.0495 -11.34
71.0596 C3H7N2+ 1 71.0604 -11.32
81.033 C5H5O+ 3 81.0335 -5.57
83.0599 C4H7N2+ 1 83.0604 -6.2
84.0675 C4H8N2+ 1 84.0682 -8.32
85.0755 C4H9N2+ 1 85.076 -6.52
88.0211 C3H6NS+ 2 88.0215 -4.73
95.0491 C6H7O+ 4 95.0491 -0.64
97.0762 C5H9N2+ 2 97.076 1.7
98.0842 C5H10N2+ 2 98.0838 3.16
99.0877 H11N4O2+ 2 99.0877 0.69
101.0306 C4H7NS+ 3 101.0294 12.26
102.0379 C4H8NS+ 1 102.0372 7.19
103.0408 C7H5N+ 3 103.0417 -7.96
104.0337 C3H6NO3+ 4 104.0342 -4.61
107.0502 C2H9N3S+ 4 107.0512 -9.34
110.061 C6H8NO+ 4 110.06 8.45
110.0978 C7H12N+ 2 110.0964 12.12
113.0718 C5H9N2O+ 2 113.0709 7.43
114.0797 C5H10N2O+ 2 114.0788 8.46
115.0331 C4H7N2S+ 4 115.0324 5.51
117.0483 C4H9N2S+ 3 117.0481 1.83
118.0326 C4H8NOS+ 4 118.0321 4.48
121.076 C7H9N2+ 4 121.076 -0.2
124.0761 C7H10NO+ 5 124.0757 3.62
125.0061 C6H5OS+ 6 125.0056 4.14
126.0092 CH6N2O3S+ 6 126.0094 -1.7
127.0016 C3HN3O3+ 3 127.0012 2.66
129.0482 C5H9N2S+ 5 129.0481 0.81
130.0563 C5H10N2S+ 5 130.0559 3.22
131.0593 H11N4O2S+ 6 131.0597 -3.3
132.0515 C4H8N2O3+ 5 132.0529 -11.23
133.0525 C8H7NO+ 6 133.0522 2.22
135.0268 C8H7S+ 5 135.0263 3.79
135.0919 C8H11N2+ 5 135.0917 1.59
138.0917 C8H12NO+ 6 138.0913 2.6
144.077 C5H10N3O2+ 5 144.0768 1.78
145.0428 C5H9N2OS+ 4 145.043 -1.11
147.0226 C12H3+ 4 147.0229 -2.15
147.068 C9H9NO+ 6 147.0679 0.71
148.0758 C9H10NO+ 6 148.0757 0.61
149.0715 C8H9N2O+ 4 149.0709 3.69
153.037 C8H9OS+ 7 153.0369 1.03
154.0558 C7H10N2S+ 6 154.0559 -0.85
163.0865 C9H11N2O+ 4 163.0866 -0.61
164.0945 C9H12N2O+ 4 164.0944 0.46
165.1024 C9H13N2O+ 4 165.1022 0.79
166.1052 C4H14N4O3+ 6 166.106 -5.07
167.0637 C8H11N2S+ 7 167.0637 0.03
170.0636 C8H12NOS+ 6 170.0634 1.34
171.0671 C3H13N3O3S+ 6 171.0672 -0.43
176.0494 C13H6N+ 6 176.0495 -0.43
177.0514 C8H7N3O2+ 8 177.0533 -10.32
177.1022 C10H13N2O+ 4 177.1022 -0.11
178.0329 C11H4N3+ 7 178.04 -39.95
178.0449 C11H4N3+ 8 178.04 27.61
178.1097 C10H14N2O+ 4 178.1101 -1.82
181.0797 C9H13N2S+ 7 181.0794 1.79
182.0826 C4H14N4O2S+ 7 182.0832 -3.28
191.1186 C11H15N2O+ 4 191.1179 3.61
192.0482 C10H10NOS+ 7 192.0478 2.39
192.1217 C6H16N4O3+ 7 192.1217 0.3
193.0559 C10H11NOS+ 7 193.0556 1.78
194.0614 C8H10N4S+ 7 194.0621 -3.55
195.0715 C10H13NOS+ 8 195.0712 1.3
209.0754 C10H13N2OS+ 6 209.0743 5.45
223.0912 C11H15N2OS+ 6 223.09 5.65
224.099 C11H16N2OS+ 6 224.0978 5.29
225.1016 C6H17N4O3S+ 5 225.1016 0.05
226.0955 C13H12N3O+ 5 226.0975 -8.88
270.0921 C11H16N3O3S+ 1 270.0907 5.3
271.0946 C11H17N3O3S+ 2 271.0985 -14.47
315.1504 C13H23N4O3S+ 1 315.1485 5.88
316.1531 C12H22N5O3S+ 1 316.1438 29.62
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0408 3936 6
56.0488 5820 9
71.0596 5720 9
81.033 50948 83
83.0599 9176 15
84.0675 15316 25
85.0755 5548 9
88.0211 31652 51
95.0491 23332 38
97.0762 59672 97
98.0842 275708 451
99.0877 11852 19
101.0306 5664 9
102.0379 199340 326
103.0408 6532 10
104.0337 5256 8
107.0502 6316 10
110.061 5916 9
110.0978 22180 36
113.0718 4452 7
114.0797 7204 11
115.0331 4220 6
117.0483 11980 19
118.0326 7624 12
121.076 7952 13
124.0761 64760 106
125.0061 253436 414
126.0092 16588 27
127.0016 9356 15
129.0482 9412 15
130.0563 273136 447
131.0593 15368 25
132.0515 10368 16
133.0525 3652 5
135.0268 3456 5
135.0919 16684 27
138.0917 20100 32
144.077 42880 70
145.0428 4980 8
147.0226 3272 5
147.068 3584 5
148.0758 29364 48
149.0715 6072 9
153.037 24224 39
154.0558 4012 6
163.0865 12188 19
164.0945 20348 33
165.1024 49136 80
166.1052 3840 6
167.0637 21352 34
170.0636 34980 57
171.0671 3264 5
176.0494 610316 999
177.0514 32164 52
177.1022 36960 60
178.0329 5928 9
178.0449 20680 33
178.1097 13672 22
181.0797 39336 64
182.0826 3636 5
191.1186 83200 136
192.0482 12284 20
192.1217 8164 13
193.0559 28328 46
194.0614 5688 9
195.0715 4572 7
209.0754 3412 5
223.0912 5956 9
224.099 121624 199
225.1016 15252 24
226.0955 3980 6
270.0921 41392 67
271.0946 6576 10
315.1504 25068 41
316.1531 3624 5
//
