MassBank Record: AU113805

Home Search Record Index Data Privacy Imprint


Morantel; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU113805
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1138

CH$NAME: Morantel CH$NAME: 1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H16N2S CH$EXACT_MASS: 220.1034195 CH$SMILES: Cc1ccsc1/C=C/C2=NCCCN2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 26155-31-7 CH$LINK: PUBCHEM CID:5353792 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N CH$LINK: CHEMSPIDER 4510219 CH$LINK: COMPTOX DTXSID9048562
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 221.1026 MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-00di-0900000000-84a43ce0c3fcd095b219 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0483 C8H6N+ 1 116.0495 -10.34 117.0501 C4H9N2S+ 1 117.0481 17.09 118.0572 C4H10N2S+ 1 118.0559 11.01 121.0057 C10H+ 1 121.0073 -13.17 121.0703 C5H13OS+ 2 121.0682 17.72 122.0013 C9N+ 2 122.0025 -10.34 122.0132 C10H2+ 1 122.0151 -15.89 123.0208 C10H3+ 1 123.0229 -17.33 124.025 C9[13]CH3+ 1 124.0268 -14.51 125.0166 C5H5N2S+ 2 125.0168 -1.81 130.0569 C5H10N2S+ 1 130.0559 7.69 131.0535 C6H11OS+ 3 131.0525 7.67 131.0654 C5H11N2S+ 1 131.0637 12.97 133.0054 C11H+ 2 133.0073 -14.11 134.0017 C10N+ 2 134.0025 -6.37 134.0136 C11H2+ 1 134.0151 -11.19 135.008 C10HN+ 1 135.0104 -17.78 135.0214 C11H3+ 1 135.0229 -11.11 136.0164 C10H2N+ 1 136.0182 -13.24 136.0939 C6H16OS+ 2 136.0916 16.95 138.0314 C10H4N+ 1 138.0338 -17.67 145.0745 C9H9N2+ 1 145.076 -10.34 148.0162 C11H2N+ 2 148.0182 -13.27 150.0326 C11H4N+ 2 150.0338 -8 151.0166 C9HN3+ 4 151.0165 0.39 151.0334 C7H7N2S+ 2 151.0324 6.01 152.0272 C6H6N3S+ 4 152.0277 -3.25 159.0898 C10H11N2+ 1 159.0917 -11.94 161.0108 C11HN2+ 1 161.0134 -16.15 161.1 C8H17OS+ 4 161.0995 3.33 162.0314 C12H4N+ 2 162.0338 -15.08 163.0347 C8H7N2S+ 3 163.0324 14.11 164.0469 C12H6N+ 2 164.0495 -15.85 165.0484 C8H9N2S+ 2 165.0481 2.14 166.0418 C12H6O+ 4 166.0413 2.71 173.1051 C11H13N2+ 1 173.1073 -12.71 177.0423 C12H5N2+ 1 177.0447 -13.56 187.1199 C12H15N2+ 1 187.123 -16.57 189.135 C12H17N2+ 1 189.1386 -19.03 205.0762 C11H13N2S+ 1 205.0794 -15.6 221.1077 C12H17N2S+ 1 221.1107 -13.57 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 116.0483 336 16 117.0501 2208 108 118.0572 712 34 121.0057 1376 67 121.0703 324 15 122.0013 836 40 122.0132 3992 195 123.0208 20392 999 124.025 1232 60 125.0166 760 37 130.0569 1396 68 131.0535 308 15 131.0654 796 38 133.0054 484 23 134.0017 368 18 134.0136 716 35 135.008 972 47 135.0214 380 18 136.0164 388 19 136.0939 332 16 138.0314 728 35 145.0745 356 17 148.0162 1508 73 150.0326 7324 358 151.0166 500 24 151.0334 524 25 152.0272 340 16 159.0898 544 26 161.0108 632 30 161.1 356 17 162.0314 424 20 163.0347 528 25 164.0469 5608 274 165.0484 404 19 166.0418 324 15 173.1051 1144 56 177.0423 836 40 187.1199 792 38 189.135 312 15 205.0762 544 26 221.1077 668 32 //