ACCESSION: MSBNK-Eawag-EA019611
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0ugj-2900000000-7bdea76f53e7741a40ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.56
56.0494 C3H6N+ 1 56.0495 -1.88
61.0105 C2H5S+ 1 61.0106 -2.26
71.0603 C3H7N2+ 1 71.0604 -0.77
81.0335 C5H5O+ 1 81.0335 -0.14
83.0604 C4H7N2+ 1 83.0604 -0.18
84.0682 C4H8N2+ 1 84.0682 -0.47
88.0214 C3H6NS+ 1 88.0215 -1.55
95.0491 C6H7O+ 1 95.0491 -0.33
97.076 C5H9N2+ 1 97.076 -0.36
98.0838 C5H10N2+ 1 98.0838 -0.3
101.0168 C3H5N2S+ 1 101.0168 0.04
101.0293 C4H7NS+ 1 101.0294 -0.71
102.0372 C4H8NS+ 1 102.0372 0.03
107.0491 C7H7O+ 1 107.0491 -0.29
108.0572 C7H8O+ 1 108.057 1.89
108.0807 C7H10N+ 1 108.0808 -0.98
110.0601 C6H8NO+ 1 110.06 0.45
110.0964 C7H12N+ 1 110.0964 -0.51
115.0324 C4H7N2S+ 1 115.0324 0.04
117.0481 C4H9N2S+ 1 117.0481 0.21
118.0321 C4H8NOS+ 1 118.0321 -0.1
121.076 C7H9N2+ 1 121.076 -0.2
124.0757 C7H10NO+ 1 124.0757 -0.08
125.0056 C6H5OS+ 1 125.0056 -0.02
129.0482 C5H9N2S+ 1 129.0481 0.65
130.0558 C5H10N2S+ 1 130.0559 -0.54
131.0636 C5H11N2S+ 1 131.0637 -1.26
132.0442 C8H6NO+ 2 132.0444 -1.29
133.0519 C8H7NO+ 2 133.0522 -2.14
134.084 C8H10N2+ 1 134.0838 1.27
135.0258 C8H7S+ 1 135.0263 -3.61
135.0916 C8H11N2+ 2 135.0917 -0.48
138.0911 C8H12NO+ 2 138.0913 -1.89
145.0427 C5H9N2OS+ 1 145.043 -2.28
147.068 C9H9NO+ 1 147.0679 0.85
147.0915 C9H11N2+ 2 147.0917 -1.26
148.0756 C9H10NO+ 2 148.0757 -0.54
149.071 C8H9N2O+ 2 149.0709 0.21
151.0212 C8H7OS+ 1 151.0212 -0.41
153.0366 C8H9OS+ 1 153.0369 -1.52
159.0459 C5H9N3OS+ 1 159.0461 -1.47
160.0755 C10H10NO+ 2 160.0757 -1.25
163.0865 C9H11N2O+ 2 163.0866 -0.3
164.0942 C9H12N2O+ 2 164.0944 -1
165.1022 C9H13N2O+ 2 165.1022 -0.18
167.0638 C8H11N2S+ 1 167.0637 0.32
170.0634 C8H12NOS+ 1 170.0634 -0.13
176.0487 C5H10N3O2S+ 2 176.0488 -0.76
177.1021 C10H13N2O+ 2 177.1022 -0.67
178.0322 C9H8NOS+ 1 178.0321 0.33
178.1103 C10H14N2O+ 2 178.1101 1.15
181.0793 C9H13N2S+ 1 181.0794 -0.42
191.1178 C11H15N2O+ 2 191.1179 -0.57
192.0476 C10H10NOS+ 1 192.0478 -0.79
193.0559 C10H11NOS+ 1 193.0556 1.57
194.0628 C10H12NOS+ 2 194.0634 -3.05
209.074 C10H13N2OS+ 1 209.0743 -1.53
223.09 C11H15N2OS+ 1 223.09 0.04
224.0987 C11H16N2OS+ 1 224.0978 4.17
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
55.0416 8265.7 19
56.0494 5944 14
61.0105 4297.6 10
71.0603 3810.9 9
81.0335 94363 223
83.0604 12123.9 28
84.0682 15376.8 36
88.0214 7523 17
95.0491 20318.9 48
97.076 101860.3 241
98.0838 104990.8 248
101.0168 2679.6 6
101.0293 7540.4 17
102.0372 422049.5 999
107.0491 23957.4 56
108.0572 2836.6 6
108.0807 3757.6 8
110.0601 7292.3 17
110.0964 41471.6 98
115.0324 3491.3 8
117.0481 11307.7 26
118.0321 5972.2 14
121.076 17251.3 40
124.0757 25645.4 60
125.0056 353627.6 837
129.0482 16890.7 39
130.0558 134397.6 318
131.0636 5056.8 11
132.0442 5868.3 13
133.0519 10008.4 23
134.084 3500.5 8
135.0258 4079.1 9
135.0916 40784.5 96
138.0911 5967.4 14
145.0427 4911.2 11
147.068 6182.3 14
147.0915 3008.4 7
148.0756 61792.3 146
149.071 18108.7 42
151.0212 6798.7 16
153.0366 7063.5 16
159.0459 4570.6 10
160.0755 2719.9 6
163.0865 24316 57
164.0942 13639.3 32
165.1022 49593.6 117
167.0638 14083.7 33
170.0634 6147 14
176.0487 48132.6 113
177.1021 51264.9 121
178.0322 14948.3 35
178.1103 4379.3 10
181.0793 27879.4 65
191.1178 49911.9 118
192.0476 14843.8 35
193.0559 6365.5 15
194.0628 5717.2 13
209.074 4042.5 9
223.09 7472.7 17
224.0987 3947.6 9
//
