ACCESSION: MSBNK-LCSB-LU041405
RECORD_TITLE: Ranitidine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 414
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4083
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4078
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ranitidine
CH$NAME: Ranitidine Base
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$SMILES: CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O
CH$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
CH$LINK: CAS
66357-35-5
CH$LINK: PUBCHEM
CID:5039
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4863
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.821 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2365519.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0uea-6900000000-a911e7f9606aca796727
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.18
54.0339 C3H4N+ 1 54.0338 1.36
55.0417 C3H5N+ 1 55.0417 0.92
56.0495 C3H6N+ 1 56.0495 -0.03
57.0448 C2H5N2+ 1 57.0447 0.5
57.0574 C3H7N+ 1 57.0573 2.13
58.0652 C3H8N+ 1 58.0651 1.19
58.995 C2H3S+ 1 58.995 -0.1
60.0029 C2H4S+ 1 60.0028 0.56
60.9981 CH3NS+ 1 60.9981 0.88
61.0107 C2H5S+ 1 61.0106 0.4
65.0386 C5H5+ 1 65.0386 0.87
67.0542 C5H7+ 1 67.0542 -0.19
68.0495 C4H6N+ 1 68.0495 0.47
69.0447 C3H5N2+ 1 69.0447 0.24
69.0573 C4H7N+ 1 69.0573 0.09
71.0604 C3H7N2+ 1 71.0604 0.17
78.0464 C6H6+ 1 78.0464 0.37
79.0543 C6H7+ 1 79.0542 1.08
80.0496 C5H6N+ 1 80.0495 1.55
81.0335 C5H5O+ 1 81.0335 0.42
82.0651 C5H8N+ 1 82.0651 -0.7
83.0491 C5H7O+ 1 83.0491 -0.02
83.0604 C4H7N2+ 1 83.0604 -0.24
84.0682 C4H8N2+ 1 84.0682 0.28
85.0398 C3H5N2O+ 1 85.0396 1.56
85.0759 C4H9N2+ 1 85.076 -0.96
86.0059 C3H4NS+ 1 86.0059 0.28
88.0216 C3H6NS+ 1 88.0215 0.84
91.0543 C7H7+ 1 91.0542 1.09
94.0414 C6H6O+ 1 94.0413 1.04
94.0652 C6H8N+ 2 94.0651 0.49
95.0492 C6H7O+ 2 95.0491 0.74
95.0608 C5H7N2+ 1 95.0604 4.33
95.073 C6H9N+ 2 95.073 1
96.0445 C5H6NO+ 1 96.0444 1.03
96.0682 C5H8N2+ 1 96.0682 -0.14
97.0761 C5H9N2+ 1 97.076 0.68
98.0839 C5H10N2+ 1 98.0838 0.78
101.0169 C3H5N2S+ 1 101.0168 1.15
101.0293 C4H7NS+ 1 101.0294 -0.23
102.0372 C4H8NS+ 1 102.0372 0.48
104.0496 C7H6N+ 2 104.0495 0.98
106.0651 C7H8N+ 2 106.0651 0.1
107.0492 C7H7O+ 2 107.0491 0.41
108.0572 C7H8O+ 2 108.057 1.79
108.0809 C7H10N+ 2 108.0808 1.03
109.0649 C7H9O+ 2 109.0648 0.62
109.0761 C6H9N2+ 2 109.076 0.38
110.0601 C6H8NO+ 2 110.06 0.33
110.0966 C7H12N+ 2 110.0964 1.57
113.071 C5H9N2O+ 1 113.0709 0.18
115.0325 C4H7N2S+ 1 115.0324 0.56
117.0482 C4H9N2S+ 1 117.0481 1.08
117.0573 C8H7N+ 3 117.0573 -0.32
118.0322 C4H8NOS+ 2 118.0321 0.83
118.0652 C8H8N+ 3 118.0651 0.49
120.0685 C7H8N2+ 2 120.0682 2.8
120.0809 C8H10N+ 3 120.0808 0.74
121.0761 C7H9N2+ 2 121.076 0.73
122.0601 C7H8NO+ 2 122.06 0.12
123.0263 C7H7S+ 1 123.0263 -0.08
124.0758 C7H10NO+ 2 124.0757 0.48
125.0056 C6H5OS+ 2 125.0056 0.66
129.0481 C5H9N2S+ 1 129.0481 0.13
130.056 C5H10N2S+ 1 130.0559 0.86
132.0445 C8H6NO+ 4 132.0444 0.81
133.0524 C8H7NO+ 4 133.0522 1.05
133.0762 C8H9N2+ 3 133.076 1.12
134.06 C8H8NO+ 3 134.06 -0.41
134.084 C8H10N2+ 3 134.0838 1.14
135.0264 C8H7S+ 1 135.0263 0.54
135.0917 C8H11N2+ 3 135.0917 0.14
136.0759 C8H10NO+ 4 136.0757 1.43
137.1072 C8H13N2+ 3 137.1073 -0.93
139.0327 C6H7N2S+ 1 139.0324 1.64
145.0433 C5H9N2OS+ 1 145.043 1.95
145.0763 C9H9N2+ 3 145.076 1.67
146.0602 C9H8NO+ 4 146.06 1.09
147.0678 C9H9NO+ 4 147.0679 -0.25
147.0918 C9H11N2+ 3 147.0917 0.75
148.0757 C9H10NO+ 4 148.0757 -0.02
149.0711 C8H9N2O+ 2 149.0709 1.14
150.0374 C8H8NS+ 1 150.0372 1.07
151.0215 C8H7OS+ 2 151.0212 1.72
154.056 C7H10N2S+ 1 154.0559 0.44
159.0464 C5H9N3OS+ 3 159.0461 1.84
163.0865 C9H11N2O+ 2 163.0866 -0.41
164.0941 C9H12N2O+ 2 164.0944 -1.97
165.1022 C9H13N2O+ 2 165.1022 -0.46
167.0641 C8H11N2S+ 1 167.0637 1.99
177.1023 C10H13N2O+ 2 177.1022 0.37
178.0321 C9H8NOS+ 2 178.0321 0.19
191.1181 C11H15N2O+ 2 191.1179 1.32
192.0478 C10H10NOS+ 2 192.0478 0.44
223.0897 C11H15N2OS+ 1 223.09 -1.15
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
53.0386 10630.9 19
54.0339 3432.5 6
55.0417 25037.1 45
56.0495 46278 84
57.0448 11845.4 21
57.0574 8075 14
58.0652 13938.2 25
58.995 4055.7 7
60.0029 12918.1 23
60.9981 8455.2 15
61.0107 47081.8 85
65.0386 2406.1 4
67.0542 3806.4 6
68.0495 15015 27
69.0447 2241.6 4
69.0573 7337.2 13
71.0604 25755.2 46
78.0464 3832.4 6
79.0543 6497.4 11
80.0496 5719.8 10
81.0335 329280.3 597
82.0651 10027.4 18
83.0491 2999.1 5
83.0604 34695.8 63
84.0682 30916.7 56
85.0398 2726.6 4
85.0759 4237 7
86.0059 6191.5 11
88.0216 15977.4 29
91.0543 7315.1 13
94.0414 6784.3 12
94.0652 21846.6 39
95.0492 24956.7 45
95.0608 2288.9 4
95.073 10792.5 19
96.0445 2167.7 3
96.0682 5085.9 9
97.0761 222346.1 403
98.0839 91524.1 166
101.0169 2809.7 5
101.0293 11735.2 21
102.0372 550106.6 999
104.0496 7499.6 13
106.0651 8023.8 14
107.0492 78239.3 142
108.0572 5805.8 10
108.0809 12071.4 21
109.0649 3692.5 6
109.0761 4819.9 8
110.0601 16940 30
110.0966 19253.4 34
113.071 2993.3 5
115.0325 6451.9 11
117.0482 14130.9 25
117.0573 2258.7 4
118.0322 6186.7 11
118.0652 10864.9 19
120.0685 2320 4
120.0809 7106.2 12
121.0761 42321.4 76
122.0601 6559.7 11
123.0263 2314.9 4
124.0758 14385 26
125.0056 252048.9 457
129.0481 18853.5 34
130.056 94500.2 171
132.0445 27312.4 49
133.0524 22734.9 41
133.0762 5349.7 9
134.06 9558.9 17
134.084 4527.7 8
135.0264 3979.6 7
135.0917 46329.9 84
136.0759 4737.1 8
137.1072 3043.8 5
139.0327 3487.5 6
145.0433 2220.1 4
145.0763 2631.1 4
146.0602 4626 8
147.0678 4571.5 8
147.0918 7298.8 13
148.0757 53757.2 97
149.0711 11550.8 20
150.0374 5285.2 9
151.0215 9094.5 16
154.056 2136.7 3
159.0464 2909.3 5
163.0865 20066.2 36
164.0941 2455.5 4
165.1022 11740.4 21
167.0641 14466.2 26
177.1023 22127.8 40
178.0321 19654 35
191.1181 4024.3 7
192.0478 7287 13
223.0897 2761.8 5
//
