ACCESSION: MSBNK-LCSB-LU041402
RECORD_TITLE: Ranitidine; LC-ESI-QFT; MS2; CE: 30; 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 4113
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4111
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1954758.625
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$SPLASH: splash10-004i-1900000000-5c1a671801406ab65c5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0108 C2H5S+ 1 61.0106 3.15
  85.0759 C4H9N2+ 1 85.076 -1.77
  88.0216 C3H6NS+ 1 88.0215 0.67
  95.0492 C6H7O+ 1 95.0491 0.9
  97.0762 C5H9N2+ 1 97.076 1.31
  98.0839 C5H10N2+ 1 98.0838 0.86
  99.0917 C5H11N2+ 1 99.0917 -0.19
  101.0296 C4H7NS+ 1 101.0294 1.88
  102.0373 C4H8NS+ 1 102.0372 0.63
  110.0601 C6H8NO+ 2 110.06 0.54
  110.0965 C7H12N+ 2 110.0964 0.39
  113.071 C5H9N2O+ 1 113.0709 0.38
  114.0789 C5H10N2O+ 1 114.0788 1.22
  115.0327 C4H7N2S+ 1 115.0324 2.15
  117.0482 C4H9N2S+ 1 117.0481 0.56
  118.0319 C4H8NOS+ 2 118.0321 -1.37
  124.0758 C7H10NO+ 2 124.0757 1.1
  125.0057 C6H5OS+ 2 125.0056 0.91
  130.056 C5H10N2S+ 1 130.0559 0.97
  135.0919 C8H11N2+ 3 135.0917 1.83
  138.0914 C8H12NO+ 4 138.0913 0.79
  144.0769 C5H10N3O2+ 2 144.0768 0.86
  145.0432 C5H9N2OS+ 1 145.043 1
  146.0509 C5H10N2OS+ 1 146.0508 0.17
  147.0223 C4H7N2O2S+ 2 147.0223 -0.06
  148.0754 C9H10NO+ 3 148.0757 -1.78
  152.0285 C8H8OS+ 2 152.029 -3.69
  153.037 C8H9OS+ 2 153.0369 0.74
  154.0563 C7H10N2S+ 1 154.0559 2.52
  163.0871 C9H11N2O+ 2 163.0866 3.24
  164.0947 C9H12N2O+ 2 164.0944 1.66
  165.1024 C9H13N2O+ 2 165.1022 1.21
  167.0638 C8H11N2S+ 1 167.0637 0.44
  170.0635 C8H12NOS+ 2 170.0634 0.7
  176.049 C5H10N3O2S+ 4 176.0488 0.86
  177.102 C10H13N2O+ 2 177.1022 -1.09
  181.0795 C9H13N2S+ 1 181.0794 0.63
  188.0487 C6H10N3O2S+ 3 188.0488 -0.85
  191.118 C11H15N2O+ 2 191.1179 0.44
  192.0477 C10H10NOS+ 2 192.0478 -0.11
  193.0557 C10H11NOS+ 2 193.0556 0.63
  195.0714 C10H13NOS+ 2 195.0712 0.67
  209.0741 C10H13N2OS+ 1 209.0743 -0.78
  215.1213 C10H19N2OS+ 1 215.1213 0.03
  223.0898 C11H15N2OS+ 1 223.09 -0.67
  224.0979 C11H16N2OS+ 1 224.0978 0.65
  270.0908 C11H16N3O3S+ 1 270.0907 0.47
  315.1488 C13H23N4O3S+ 1 315.1485 0.71
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.0108 2617.2 2
  85.0759 3509.6 2
  88.0216 52385.6 40
  95.0492 14813.7 11
  97.0762 12405.9 9
  98.0839 286604.4 221
  99.0917 2418.7 1
  101.0296 5282.5 4
  102.0373 40047.2 31
  110.0601 4366.2 3
  110.0965 13874.5 10
  113.071 8189.9 6
  114.0789 24552.4 19
  115.0327 4811.6 3
  117.0482 18930.2 14
  118.0319 6070.7 4
  124.0758 223936.7 173
  125.0057 200664.2 155
  130.056 284419.1 220
  135.0919 3361 2
  138.0914 51814.8 40
  144.0769 183510.4 142
  145.0432 4562.3 3
  146.0509 6651.5 5
  147.0223 12764.2 9
  148.0754 3060 2
  152.0285 1915.5 1
  153.037 56483.2 43
  154.0563 5327.9 4
  163.0871 3531.3 2
  164.0947 14836.1 11
  165.1024 50961.2 39
  167.0638 19372.1 14
  170.0635 84603.2 65
  176.049 1290429.1 999
  177.102 11334.9 8
  181.0795 30553 23
  188.0487 4190.2 3
  191.118 76180.4 58
  192.0477 4945.9 3
  193.0557 32032.2 24
  195.0714 8318.4 6
  209.0741 2453.8 1
  215.1213 6877.5 5
  223.0898 4865.2 3
  224.0979 194448.2 150
  270.0908 63317.4 49
  315.1488 35997.1 27
//