ACCESSION: MSBNK-Eawag-EA019605
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0ugj-2900000000-dfaf3c18a40f92e31b5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0415 C3H5N+ 1 55.0417 -2.92
56.0496 C3H6N+ 1 56.0495 1.68
61.0107 C2H5S+ 1 61.0106 1.19
71.0601 C3H7N2+ 1 71.0604 -3.3
81.0335 C5H5O+ 1 81.0335 -0.01
83.0604 C4H7N2+ 1 83.0604 0.18
84.0683 C4H8N2+ 1 84.0682 0.6
88.0219 C3H6NS+ 1 88.0215 4.24
94.0652 C6H8N+ 1 94.0651 0.26
95.049 C6H7O+ 1 95.0491 -1.7
97.076 C5H9N2+ 1 97.076 0.16
98.0838 C5H10N2+ 1 98.0838 -0.3
101.0291 C4H7NS+ 1 101.0294 -2.79
102.0372 C4H8NS+ 1 102.0372 0.13
107.0492 C7H7O+ 1 107.0491 0.55
108.0807 C7H10N+ 1 108.0808 -0.52
110.0599 C6H8NO+ 1 110.06 -1
110.0965 C7H12N+ 1 110.0964 0.31
117.0484 C4H9N2S+ 1 117.0481 2.51
118.0323 C4H8NOS+ 1 118.0321 1.34
121.0759 C7H9N2+ 1 121.076 -0.86
124.0757 C7H10NO+ 1 124.0757 0.16
125.0056 C6H5OS+ 1 125.0056 0.06
129.0481 C5H9N2S+ 1 129.0481 0.27
130.0558 C5H10N2S+ 1 130.0559 -0.62
132.0443 C8H6NO+ 2 132.0444 -0.38
133.0522 C8H7NO+ 2 133.0522 -0.49
135.0267 C8H7S+ 1 135.0263 3.2
135.0916 C8H11N2+ 2 135.0917 -0.48
138.0913 C8H12NO+ 2 138.0913 -0.44
147.0682 C9H9NO+ 1 147.0679 2.28
148.0756 C9H10NO+ 2 148.0757 -0.48
149.0708 C8H9N2O+ 2 149.0709 -0.73
151.0214 C8H7OS+ 1 151.0212 1.24
163.0867 C9H11N2O+ 2 163.0866 0.49
164.0943 C9H12N2O+ 2 164.0944 -0.88
165.1021 C9H13N2O+ 2 165.1022 -0.91
167.0641 C8H11N2S+ 1 167.0637 2.3
176.0487 C5H10N3O2S+ 2 176.0488 -0.99
177.1022 C10H13N2O+ 2 177.1022 -0.39
178.0321 C9H8NOS+ 1 178.0321 0.16
178.1101 C10H14N2O+ 2 178.1101 0.26
181.0797 C9H13N2S+ 1 181.0794 1.73
191.118 C11H15N2O+ 2 191.1179 0.58
192.0474 C10H10NOS+ 1 192.0478 -1.67
193.0552 C10H11NOS+ 2 193.0556 -2.16
223.0885 C9H13N5S+ 1 223.0886 -0.53
224.0972 C11H16N2OS+ 1 224.0978 -2.61
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
55.0415 6329.2 11
56.0496 9071.2 16
61.0107 6416.9 11
71.0601 7702.5 14
81.0335 112068.5 203
83.0604 16180.4 29
84.0683 16155.7 29
88.0219 7823.3 14
94.0652 5766.5 10
95.049 21421.2 38
97.076 122509.7 222
98.0838 152325.3 277
101.0291 8047.5 14
102.0372 549138.9 999
107.0492 32683 59
108.0807 7235.1 13
110.0599 10383.4 18
110.0965 47378.1 86
117.0484 13616.6 24
118.0323 6374.5 11
121.0759 24990.1 45
124.0757 28995.2 52
125.0056 438406.1 797
129.0481 16876.5 30
130.0558 189880.3 345
132.0443 7022.9 12
133.0522 11841.4 21
135.0267 8755.1 15
135.0916 47965.1 87
138.0913 10042.1 18
147.0682 9385.9 17
148.0756 79269.3 144
149.0708 20478.5 37
151.0214 9382.6 17
163.0867 31115.7 56
164.0943 26505.3 48
165.1021 59212 107
167.0641 16573.9 30
176.0487 49524.1 90
177.1022 70828.7 128
178.0321 18328.4 33
178.1101 5499.6 10
181.0797 34063.6 61
191.118 59392.7 108
192.0474 19002 34
193.0552 11503.8 20
223.0885 9355.7 17
224.0972 4236.1 7
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