ACCESSION: MSBNK-Eawag-EA019610
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 196
CH$NAME: Ranitidine
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-
CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O3S
CH$EXACT_MASS: 314.1413
CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$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$LINK: HMDB
HMDB01930
CH$LINK: KEGG
D00422
CH$LINK: PUBCHEM
CID:5039
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
4863
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-1900000000-e766825d33d37bb6a6ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.56
56.0495 C3H6N+ 1 56.0495 1.15
60.9981 CH3NS+ 1 60.9981 0.14
71.0603 C3H7N2+ 1 71.0604 -1.33
81.0335 C5H5O+ 1 81.0335 0.11
83.0603 C4H7N2+ 1 83.0604 -0.9
84.0682 C4H8N2+ 1 84.0682 -0.35
88.0215 C3H6NS+ 1 88.0215 -0.42
95.0491 C6H7O+ 1 95.0491 -0.54
97.076 C5H9N2+ 1 97.076 -0.56
98.0838 C5H10N2+ 1 98.0838 -0.1
101.0295 C4H7NS+ 1 101.0294 1.27
102.0372 C4H8NS+ 1 102.0372 -0.07
107.0489 C7H7O+ 1 107.0491 -2.16
110.0599 C6H8NO+ 1 110.06 -0.91
110.0964 C7H12N+ 1 110.0964 -0.33
114.0785 C5H10N2O+ 1 114.0788 -2.23
115.0323 C4H7N2S+ 1 115.0324 -0.83
117.0481 C4H9N2S+ 1 117.0481 -0.22
118.032 C4H8NOS+ 1 118.0321 -0.52
121.076 C7H9N2+ 1 121.076 -0.2
124.0756 C7H10NO+ 1 124.0757 -0.49
125.0056 C6H5OS+ 1 125.0056 0.14
129.048 C5H9N2S+ 1 129.0481 -0.43
130.0559 C5H10N2S+ 1 130.0559 -0.31
135.0262 C8H7S+ 1 135.0263 -1.02
135.0917 C8H11N2+ 2 135.0917 -0.11
138.0913 C8H12NO+ 2 138.0913 -0.44
144.0765 C5H10N3O2+ 1 144.0768 -1.69
145.0429 C5H9N2OS+ 1 145.043 -0.9
148.0756 C9H10NO+ 2 148.0757 -0.41
149.0709 C8H9N2O+ 2 149.0709 -0.13
153.0368 C8H9OS+ 1 153.0369 -0.41
163.0864 C9H11N2O+ 2 163.0866 -1.04
164.0943 C9H12N2O+ 2 164.0944 -0.7
165.1021 C9H13N2O+ 2 165.1022 -0.54
167.0637 C8H11N2S+ 1 167.0637 -0.27
170.0634 C8H12NOS+ 1 170.0634 -0.13
176.0488 C5H10N3O2S+ 2 176.0488 -0.42
177.1021 C10H13N2O+ 2 177.1022 -0.84
178.032 C9H8NOS+ 1 178.0321 -0.63
178.11 C10H14N2O+ 2 178.1101 -0.14
181.0793 C9H13N2S+ 1 181.0794 -0.47
191.1178 C11H15N2O+ 2 191.1179 -0.57
192.0477 C10H10NOS+ 1 192.0478 -0.22
193.0554 C10H11NOS+ 1 193.0556 -0.81
194.0639 C10H12NOS+ 1 194.0634 2.72
223.0903 C11H15N2OS+ 1 223.09 1.43
224.0977 C11H16N2OS+ 1 224.0978 -0.2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
55.0416 4002.6 10
56.0495 3867 9
60.9981 2978.7 7
71.0603 5307.7 13
81.0335 66801.7 170
83.0603 14769.9 37
84.0682 12220.4 31
88.0215 16629.8 42
95.0491 22306.5 57
97.076 65883.9 168
98.0838 166889.2 426
101.0295 6330.6 16
102.0372 329343.1 841
107.0489 7540.4 19
110.0599 5736.6 14
110.0964 36494.2 93
114.0785 7300.5 18
115.0323 5551.7 14
117.0481 8478.2 21
118.032 11608 29
121.076 5669.5 14
124.0756 43132.2 110
125.0056 315246.5 805
129.048 14947.8 38
130.0559 223579 571
135.0262 4332.2 11
135.0917 12806.2 32
138.0913 19484.2 49
144.0765 18056.5 46
145.0429 10531 26
148.0756 29316.3 74
149.0709 4726.3 12
153.0368 21214.9 54
163.0864 10185.3 26
164.0943 17857.5 45
165.1021 68422.7 174
167.0637 29190.9 74
170.0634 35047.9 89
176.0488 390802.4 999
177.1021 32098.2 82
178.032 4907.9 12
178.11 13533.9 34
181.0793 49125.6 125
191.1178 97156.3 248
192.0477 16035.7 40
193.0554 36112.3 92
194.0639 3166 8
223.0903 5113.2 13
224.0977 46955 120
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