ACCESSION: MSBNK-LCSB-LU041403
RECORD_TITLE: Ranitidine; LC-ESI-QFT; MS2; CE: 45; 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 4111
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4107
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4058169.796875
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: splash10-0059-1900000000-310bd2429157d79c9062
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0417 C3H5N+ 1 55.0417 0.79
56.0495 C3H6N+ 1 56.0495 0.31
57.0447 C2H5N2+ 1 57.0447 -1.1
58.0652 C3H8N+ 1 58.0651 0.86
60.9981 CH3NS+ 1 60.9981 0.38
61.0107 C2H5S+ 1 61.0106 0.52
69.0571 C4H7N+ 1 69.0573 -3.34
71.0604 C3H7N2+ 1 71.0604 0.27
81.0335 C5H5O+ 1 81.0335 -0.15
83.0604 C4H7N2+ 1 83.0604 -0.05
84.0681 C4H8N2+ 1 84.0682 -0.72
85.076 C4H9N2+ 1 85.076 0.21
88.0216 C3H6NS+ 1 88.0215 0.23
94.0415 C6H6O+ 1 94.0413 2.1
95.0492 C6H7O+ 2 95.0491 0.66
97.0761 C5H9N2+ 1 97.076 0.52
98.0839 C5H10N2+ 1 98.0838 0.16
99.0914 C5H11N2+ 1 99.0917 -2.35
101.0295 C4H7NS+ 1 101.0294 1.73
102.0372 C4H8NS+ 1 102.0372 0.18
107.0492 C7H7O+ 2 107.0491 0.2
110.0601 C6H8NO+ 2 110.06 0.12
110.0964 C7H12N+ 2 110.0964 0.04
113.0707 C5H9N2O+ 1 113.0709 -1.91
114.0787 C5H10N2O+ 1 114.0788 -0.39
115.0323 C4H7N2S+ 1 115.0324 -1.1
117.0481 C4H9N2S+ 1 117.0481 0.3
118.0321 C4H8NOS+ 2 118.0321 -0.4
121.0761 C7H9N2+ 2 121.076 0.6
124.0757 C7H10NO+ 2 124.0757 0.42
125.0056 C6H5OS+ 2 125.0056 0.23
129.048 C5H9N2S+ 1 129.0481 -0.46
130.056 C5H10N2S+ 1 130.0559 0.27
133.0523 C8H7NO+ 4 133.0522 0.59
135.0263 C8H7S+ 1 135.0263 -0.03
135.0918 C8H11N2+ 3 135.0917 1.27
136.0757 C8H10NO+ 4 136.0757 -0.02
138.0914 C8H12NO+ 4 138.0913 0.57
144.0766 C5H10N3O2+ 2 144.0768 -1.15
145.0429 C5H9N2OS+ 1 145.043 -1
146.0507 C5H10N2OS+ 1 146.0508 -0.77
147.068 C9H9NO+ 4 147.0679 0.99
148.0757 C9H10NO+ 4 148.0757 -0.02
149.0709 C8H9N2O+ 2 149.0709 -0.29
151.0211 C8H7OS+ 2 151.0212 -0.6
152.0291 C8H8OS+ 2 152.029 0.32
153.037 C8H9OS+ 2 153.0369 0.64
154.0559 C7H10N2S+ 1 154.0559 0.14
163.0865 C9H11N2O+ 2 163.0866 -0.5
164.0946 C9H12N2O+ 2 164.0944 1.1
165.1023 C9H13N2O+ 2 165.1022 0.1
167.0637 C8H11N2S+ 1 167.0637 -0.11
170.0632 C8H12NOS+ 2 170.0634 -1.01
176.0489 C5H10N3O2S+ 4 176.0488 0.17
177.1023 C10H13N2O+ 2 177.1022 0.2
178.0322 C9H8NOS+ 2 178.0321 0.28
181.0795 C9H13N2S+ 1 181.0794 0.55
191.1179 C11H15N2O+ 2 191.1179 0.21
192.0476 C10H10NOS+ 2 192.0478 -0.59
193.0556 C10H11NOS+ 2 193.0556 0.31
195.071 C10H13NOS+ 2 195.0712 -1.44
209.0742 C10H13N2OS+ 1 209.0743 -0.34
223.09 C11H15N2OS+ 1 223.09 0.08
224.0981 C11H16N2OS+ 1 224.0978 1.39
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.0417 3646.3 4
56.0495 7706.4 10
57.0447 2403.8 3
58.0652 2941.6 3
60.9981 2439.4 3
61.0107 7329.3 9
69.0571 2490.4 3
71.0604 3257.8 4
81.0335 21715.5 29
83.0604 10925.8 14
84.0681 14508.9 19
85.076 5973.3 7
88.0216 30721.5 41
94.0415 2471.6 3
95.0492 33956.8 45
97.0761 67953.5 90
98.0839 334945.4 447
99.0914 4186.8 5
101.0295 12605.5 16
102.0372 307877.8 411
107.0492 12051.7 16
110.0601 18791.9 25
110.0964 40055.1 53
113.0707 7375 9
114.0787 10966.7 14
115.0323 4877.4 6
117.0481 10425.9 13
118.0321 17856.5 23
121.0761 11006.9 14
124.0757 72929.5 97
125.0056 476144.1 636
129.048 13013.3 17
130.056 747029.6 999
133.0523 3040.4 4
135.0263 7914.1 10
135.0918 22785.9 30
136.0757 3219.3 4
138.0914 26370.4 35
144.0766 12423.4 16
145.0429 8802.8 11
146.0507 5280.8 7
147.068 3155.1 4
148.0757 31485.1 42
149.0709 6048.6 8
151.0211 2797.1 3
152.0291 2399.3 3
153.037 21295.2 28
154.0559 6202.3 8
163.0865 15522.9 20
164.0946 21686.5 29
165.1023 66271.3 88
167.0637 23788.9 31
170.0632 28179 37
176.0489 326007 435
177.1023 41731.6 55
178.0322 6876.1 9
181.0795 51667.9 69
191.1179 85898.9 114
192.0476 24426.1 32
193.0556 22956.7 30
195.071 2592.9 3
209.0742 6700.8 8
223.09 6930.5 9
224.0981 21450.7 28
//
