ACCESSION: MSBNK-UFZ-UF412101
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4121
CH$NAME: Ranitidine
CH$NAME: (E)-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: 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: KEGG
D00422
CH$LINK: PUBCHEM
CID:3001055
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
2272523
AC$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 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.861 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 119.107
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0fba-1900000000-2ae676ccc8236775fb31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0338 C5H5O+ 1 81.0335 4.03
84.0686 C4H8N2+ 1 84.0682 4.56
95.0496 C6H7O+ 1 95.0491 4.67
97.0764 C5H9N2+ 1 97.076 4.27
98.0842 C5H10N2+ 1 98.0838 3.79
101.0298 C4H7NS+ 1 101.0294 4.42
102.0376 C4H8NS+ 1 102.0372 3.74
107.0497 C7H7O+ 1 107.0491 4.89
110.0969 CH18O3S+ 2 110.0971 -2.35
117.0486 C4H9N2S+ 1 117.0481 4.34
118.0326 C4H8NOS+ 1 118.0321 3.95
121.0767 CH15NO3S+ 1 121.0767 -0.49
124.0762 C7H10NO+ 1 124.0757 4.38
125.006 C6H5OS+ 1 125.0056 3.81
130.0564 C5H10N2S+ 1 130.0559 4.05
132.0449 C8H6NO+ 1 132.0444 4.21
135.0924 C2H17NO3S+ 1 135.0924 -0.1
148.0764 C9H10NO+ 1 148.0757 4.99
153.0376 C8H9OS+ 1 153.0369 4.81
164.0952 C9H12N2O+ 1 164.0944 4.68
167.0646 C2H9N5O4+ 1 167.0649 -1.94
176.0496 C13H6N+ 3 176.0495 0.83
177.1031 C10H13N2O+ 1 177.1022 4.92
178.0327 C9H8NOS+ 1 178.0321 3.56
191.1188 C11H15N2O+ 1 191.1179 4.73
192.0485 C10H10NOS+ 1 192.0478 4.02
199.0715 C8H11N2O4+ 1 199.0713 0.73
224.0986 C11H16N2OS+ 1 224.0978 3.75
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
81.0338 24036.6 128
84.0686 6508.7 34
95.0496 6937.8 37
97.0764 36337.6 193
98.0842 55309.3 295
101.0298 3973.7 21
102.0376 187289.2 999
107.0497 5612.4 29
110.0969 18367.2 97
117.0486 4936.8 26
118.0326 3999.7 21
121.0767 6390.4 34
124.0762 10891.3 58
125.006 154397.4 823
130.0564 72788.5 388
132.0449 2083.9 11
135.0924 11078.1 59
148.0764 19297.4 102
153.0376 3585.2 19
164.0952 8986.7 47
167.0646 6603.5 35
176.0496 40700.3 217
177.1031 21598.1 115
178.0327 4509.7 24
191.1188 29196.1 155
192.0485 6562 35
199.0715 2768.6 14
224.0986 3237.5 17
//
