ACCESSION: MSBNK-Eawag-EA019604
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-004i-1900000000-cd58b43d9168d2d35586
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0603 C3H7N2+ 1 71.0604 -0.35
81.0335 C5H5O+ 1 81.0335 -0.14
83.0601 C4H7N2+ 1 83.0604 -2.7
84.0683 C4H8N2+ 1 84.0682 0.6
88.0213 C3H6NS+ 1 88.0215 -2.23
95.049 C6H7O+ 1 95.0491 -1.91
97.076 C5H9N2+ 1 97.076 -0.46
98.0838 C5H10N2+ 1 98.0838 -0.51
102.0372 C4H8NS+ 1 102.0372 -0.07
110.0599 C6H8NO+ 1 110.06 -1.46
110.0965 C7H12N+ 1 110.0964 0.31
114.0791 C5H10N2O+ 1 114.0788 3.21
115.033 C4H7N2S+ 1 115.0324 4.91
117.0483 C4H9N2S+ 1 117.0481 1.92
118.032 C4H8NOS+ 1 118.0321 -0.94
124.0757 C7H10NO+ 1 124.0757 -0.16
125.0055 C6H5OS+ 1 125.0056 -0.1
129.0479 C5H9N2S+ 1 129.0481 -1.44
130.0558 C5H10N2S+ 1 130.0559 -0.54
135.0262 C8H7S+ 1 135.0263 -1.09
135.0918 C8H11N2+ 1 135.0917 0.7
138.0914 C8H12NO+ 1 138.0913 0.5
144.0768 C5H10N3O2+ 1 144.0768 0.05
145.0435 C5H9N2OS+ 1 145.043 3.31
148.0754 C9H10NO+ 2 148.0757 -1.62
149.0707 C8H9N2O+ 2 149.0709 -1.34
153.037 C8H9OS+ 1 153.0369 0.96
154.0563 C7H10N2S+ 1 154.0559 2.72
164.0942 C9H12N2O+ 2 164.0944 -1.49
165.1022 C9H13N2O+ 2 165.1022 -0.36
167.0637 C8H11N2S+ 1 167.0637 -0.15
170.0632 C8H12NOS+ 1 170.0634 -1.18
176.0487 C5H10N3O2S+ 2 176.0488 -0.65
177.1021 C10H13N2O+ 2 177.1022 -0.67
178.032 C9H8NOS+ 1 178.0321 -0.74
178.1105 C10H14N2O+ 1 178.1101 2.5
181.0794 C9H13N2S+ 1 181.0794 -0.25
191.1178 C11H15N2O+ 2 191.1179 -0.73
192.0481 C10H10NOS+ 1 192.0478 2.02
193.0553 C10H11NOS+ 1 193.0556 -1.28
194.0636 C10H12NOS+ 1 194.0634 1.07
209.0742 C10H13N2OS+ 1 209.0743 -0.72
223.0899 C11H15N2OS+ 1 223.09 -0.14
224.0977 C11H16N2OS+ 1 224.0978 -0.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
71.0603 4895.1 11
81.0335 69642.8 156
83.0601 16226.8 36
84.0683 14528.6 32
88.0213 16288.8 36
95.049 24177.8 54
97.076 78104.4 175
98.0838 174192.7 391
102.0372 386773.9 869
110.0599 7247.4 16
110.0965 35070.8 78
114.0791 7113 15
115.033 8777.9 19
117.0483 11154.8 25
118.032 18365.3 41
124.0757 50363 113
125.0055 390911.1 878
129.0479 18183.1 40
130.0558 279100 627
135.0262 5643.2 12
135.0918 19739.7 44
138.0914 29617.7 66
144.0768 25641.5 57
145.0435 9720.1 21
148.0754 31025.2 69
149.0707 7749.2 17
153.037 31027.5 69
154.0563 5630.2 12
164.0942 22291.3 50
165.1022 66482.5 149
167.0637 27845.8 62
170.0632 37768.7 84
176.0487 444278 999
177.1021 41282.9 92
178.032 5312.7 11
178.1105 18880.1 42
181.0794 55867.7 125
191.1178 120832.7 271
192.0481 16890.7 37
193.0553 36579.8 82
194.0636 4443.9 9
209.0742 4258.7 9
223.0899 6170.2 13
224.0977 60269.8 135
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