ACCESSION: MSBNK-LCSB-LU041453
RECORD_TITLE: Ranitidine; LC-ESI-QFT; MS2; CE: 45; 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 1935
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1932
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7.766 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 75.0088
MS$FOCUSED_ION: PRECURSOR_M/Z 313.134
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 325291.1755371
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$SPLASH: splash10-03di-2900000000-9f1066bc70f56ffe8da7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 0.01
  60.0091 CH2NO2- 1 60.0091 -0.02
  111.9989 C5H4OS- 2 111.9988 0.52
  116.0466 C3H6N3O2- 2 116.0466 0.27
  142.0623 C5H8N3O2- 2 142.0622 0.4
  170.0646 C8H12NOS- 2 170.0645 0.58
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  55.0302 3535.6 80
  60.0091 19010.8 433
  111.9989 43763.4 999
  116.0466 21527.7 491
  142.0623 15466.4 353
  170.0646 13575.9 309
//