ACCESSION: MSBNK-LCSB-LU041401
RECORD_TITLE: Ranitidine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 414
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4107
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4106
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ranitidine
CH$NAME: Ranitidine Base
CH$NAME: 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O3S
CH$EXACT_MASS: 314.1413
CH$SMILES: CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O
CH$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
CH$LINK: CAS
66357-35-5
CH$LINK: PUBCHEM
CID:5039
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4863
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.821 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2220369.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-0429000000-06eed440f76357d129bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -1.11
88.0217 C3H6NS+ 1 88.0215 1.27
98.0839 C5H10N2+ 1 98.0838 0.08
117.0482 C4H9N2S+ 1 117.0481 0.88
124.0757 C7H10NO+ 2 124.0757 0.42
125.006 C6H5OS+ 2 125.0056 3.77
130.0562 C5H10N2S+ 1 130.0559 1.79
138.0913 C8H12NO+ 4 138.0913 -0.09
144.0768 C5H10N3O2+ 2 144.0768 0.33
147.0224 C4H7N2O2S+ 2 147.0223 0.98
153.0373 C8H9OS+ 2 153.0369 2.63
165.1025 C9H13N2O+ 2 165.1022 1.76
170.0635 C8H12NOS+ 2 170.0634 0.61
176.0489 C5H10N3O2S+ 4 176.0488 0.51
188.0489 C6H10N3O2S+ 3 188.0488 0.37
191.1182 C11H15N2O+ 2 191.1179 1.88
215.1216 C10H19N2OS+ 1 215.1213 1.45
224.0978 C11H16N2OS+ 1 224.0978 -0.1
270.0908 C11H16N3O3S+ 1 270.0907 0.25
315.1486 C13H23N4O3S+ 1 315.1485 0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 2022.9 1
88.0217 16023.9 11
98.0839 24401.5 17
117.0482 7016.9 4
124.0757 168151.6 119
125.006 8095.4 5
130.0562 8038 5
138.0913 21167.1 15
144.0768 96974.2 68
147.0224 4713.1 3
153.0373 9870.8 7
165.1025 3938.9 2
170.0635 19318.8 13
176.0489 377603.8 267
188.0489 10300.9 7
191.1182 3774.1 2
215.1216 18880.8 13
224.0978 74429.1 52
270.0908 320944.2 227
315.1486 1407843 999
//
