ACCESSION: MSBNK-LCSB-LU041406
RECORD_TITLE: Ranitidine; LC-ESI-QFT; MS2; CE: 90; 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 4078
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4074
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3085211.5625
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: splash10-0f89-9700000000-f5eb9eb7a128cb8dc913
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.89
54.0338 C3H4N+ 1 54.0338 0.44
55.0417 C3H5N+ 1 55.0417 1.06
56.0495 C3H6N+ 1 56.0495 0.85
57.0448 C2H5N2+ 1 57.0447 0.7
57.0574 C3H7N+ 1 57.0573 0.99
58.0651 C3H8N+ 1 58.0651 0.27
58.995 C2H3S+ 1 58.995 -0.43
60.0028 C2H4S+ 1 60.0028 0.37
60.9981 CH3NS+ 1 60.9981 1.26
61.0107 C2H5S+ 1 61.0106 0.65
65.0385 C5H5+ 1 65.0386 -1.71
67.0541 C5H7+ 1 67.0542 -1.33
68.0495 C4H6N+ 1 68.0495 0.58
69.0446 C3H5N2+ 1 69.0447 -1.2
69.0573 C4H7N+ 1 69.0573 0.31
71.0604 C3H7N2+ 1 71.0604 0.6
78.0463 C6H6+ 1 78.0464 -1.1
79.0543 C6H7+ 1 79.0542 0.59
80.0495 C5H6N+ 1 80.0495 0.6
81.0335 C5H5O+ 1 81.0335 0.61
82.0652 C5H8N+ 1 82.0651 0.7
83.0492 C5H7O+ 1 83.0491 0.53
83.0604 C4H7N2+ 1 83.0604 0.22
84.0683 C4H8N2+ 1 84.0682 1
85.0395 C3H5N2O+ 1 85.0396 -1.31
86.0058 C3H4NS+ 1 86.0059 -0.6
88.0216 C3H6NS+ 1 88.0215 0.06
91.0543 C7H7+ 1 91.0542 1.17
94.0413 C6H6O+ 2 94.0413 0.15
94.0652 C6H8N+ 2 94.0651 0.98
95.0492 C6H7O+ 1 95.0491 0.9
95.0603 C5H7N2+ 1 95.0604 -0.97
95.0731 C6H9N+ 2 95.073 1.25
96.0446 C5H6NO+ 1 96.0444 1.75
96.0683 C5H8N2+ 1 96.0682 0.81
97.0761 C5H9N2+ 1 97.076 0.91
98.0839 C5H10N2+ 1 98.0838 1.02
101.017 C3H5N2S+ 1 101.0168 2.36
101.0294 C4H7NS+ 1 101.0294 0.37
102.0373 C4H8NS+ 1 102.0372 0.85
104.0496 C7H6N+ 2 104.0495 0.98
106.0653 C7H8N+ 2 106.0651 1.33
107.0492 C7H7O+ 2 107.0491 0.7
108.0569 C7H8O+ 2 108.057 -0.83
108.0807 C7H10N+ 2 108.0808 -0.24
109.0647 C7H9O+ 2 109.0648 -0.78
109.0761 C6H9N2+ 2 109.076 1.01
110.06 C6H8NO+ 2 110.06 -0.44
110.0965 C7H12N+ 2 110.0964 0.87
115.0324 C4H7N2S+ 1 115.0324 -0.5
117.0483 C4H9N2S+ 1 117.0481 1.6
117.0574 C8H7N+ 3 117.0573 0.91
118.0322 C4H8NOS+ 2 118.0321 1.02
118.0651 C8H8N+ 3 118.0651 0.17
120.0685 C7H8N2+ 2 120.0682 2.42
120.0809 C8H10N+ 3 120.0808 1.06
121.0761 C7H9N2+ 2 121.076 0.67
122.0601 C7H8NO+ 2 122.06 0.3
123.0263 C7H7S+ 1 123.0263 0.11
124.0758 C7H10NO+ 2 124.0757 0.61
125.0057 C6H5OS+ 2 125.0056 0.97
129.0482 C5H9N2S+ 1 129.0481 0.84
130.0561 C5H10N2S+ 1 130.0559 1.09
132.0445 C8H6NO+ 4 132.0444 0.46
133.0524 C8H7NO+ 4 133.0522 1.17
133.076 C8H9N2+ 3 133.076 -0.25
134.06 C8H8NO+ 3 134.06 -0.53
134.084 C8H10N2+ 3 134.0838 1.14
135.0265 C8H7S+ 1 135.0263 1.22
135.0918 C8H11N2+ 3 135.0917 0.7
137.1075 C8H13N2+ 3 137.1073 1.52
139.0326 C6H7N2S+ 1 139.0324 0.76
145.0758 C9H9N2+ 3 145.076 -1.8
146.0602 C9H8NO+ 4 146.06 0.88
147.0679 C9H9NO+ 4 147.0679 0.27
147.0916 C9H11N2+ 3 147.0917 -0.29
148.0757 C9H10NO+ 4 148.0757 0.08
149.0709 C8H9N2O+ 2 149.0709 -0.09
150.0375 C8H8NS+ 1 150.0372 1.88
151.0212 C8H7OS+ 2 151.0212 0
159.0459 C5H9N3OS+ 3 159.0461 -1.04
163.0865 C9H11N2O+ 2 163.0866 -0.59
167.0636 C8H11N2S+ 1 167.0637 -0.75
177.1025 C10H13N2O+ 2 177.1022 1.49
178.0323 C9H8NOS+ 2 178.0321 1.05
192.0477 C10H10NOS+ 2 192.0478 -0.43
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
53.0386 37151.6 77
54.0338 7604.8 15
55.0417 38372.4 80
56.0495 70097 146
57.0448 20792.3 43
57.0574 8556.4 17
58.0651 19066.7 39
58.995 6628 13
60.0028 19750.3 41
60.9981 10095 21
61.0107 82555.3 172
65.0385 4746.4 9
67.0541 8030 16
68.0495 25080 52
69.0446 2542.5 5
69.0573 6956.2 14
71.0604 19134 40
78.0463 4435.5 9
79.0543 21353.1 44
80.0495 16161.7 33
81.0335 477376 999
82.0652 14910.7 31
83.0492 6931.9 14
83.0604 42886.5 89
84.0683 16405.1 34
85.0395 3394.8 7
86.0058 4517.9 9
88.0216 17278.5 36
91.0543 19984.8 41
94.0413 10065.8 21
94.0652 41970 87
95.0492 35127.9 73
95.0603 5369.2 11
95.0731 8511.7 17
96.0446 2616.9 5
96.0683 6371.5 13
97.0761 233898.4 489
98.0839 44425.1 92
101.017 4063.8 8
101.0294 6896.7 14
102.0373 466817.4 976
104.0496 18739.6 39
106.0653 15670.6 32
107.0492 104414.1 218
108.0569 6187.2 12
108.0807 14707.1 30
109.0647 3260.4 6
109.0761 6963.8 14
110.06 10047.1 21
110.0965 10062.8 21
115.0324 8820.8 18
117.0483 9374.4 19
117.0574 7076.1 14
118.0322 3516 7
118.0651 21309.5 44
120.0685 9157.8 19
120.0809 7775.6 16
121.0761 42799.6 89
122.0601 9395.1 19
123.0263 7035.1 14
124.0758 4859.4 10
125.0057 102580.2 214
129.0482 24159.8 50
130.0561 23494.2 49
132.0445 42174.9 88
133.0524 39940 83
133.076 8523.4 17
134.06 10242.8 21
134.084 4846.5 10
135.0265 4098.2 8
135.0918 39275.5 82
137.1075 4749.7 9
139.0326 6229.8 13
145.0758 2783.7 5
146.0602 7957.5 16
147.0679 2482.7 5
147.0916 7440.6 15
148.0757 37901.8 79
149.0709 8036.7 16
150.0375 10149.5 21
151.0212 6495.2 13
159.0459 2397.9 5
163.0865 10995.7 23
167.0636 4792.5 10
177.1025 6404.4 13
178.0323 5454.7 11
192.0477 6683.5 13
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