ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//