ACCESSION: MSBNK-Athens_Univ-AU113804
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 221.1027
MS$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$SPLASH: splash10-0h90-0910000000-0db41fe4c03a71066c63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0226 C9H3+ 2 111.0229 -2.6
  117.05 C4H9N2S+ 1 117.0481 16.23
  118.058 C4H10N2S+ 2 118.0559 17.79
  121.0052 C10H+ 1 121.0073 -16.94
  122.0002 C9N+ 1 122.0025 -18.85
  122.0131 C10H2+ 1 122.0151 -16.71
  123.0208 C10H3+ 1 123.0229 -17.63
  124.0247 C9[13]CH3+ 1 124.0268 -17.06
  125.0159 C5H5N2S+ 2 125.0168 -7.23
  130.0582 C5H10N2S+ 2 130.0559 17.68
  131.0652 C5H11N2S+ 1 131.0637 11.44
  133.0056 C11H+ 1 133.0073 -12.78
  134.0126 C11H2+ 1 134.0151 -18.66
  135.0078 C10HN+ 1 135.0104 -18.82
  135.0212 C11H3+ 1 135.0229 -12,59
  136.0934 C6H16OS+ 3 136.0916 12.77
  137.0368 C11H5+ 2 137.0386 -13.07
  138.0323 C10H4N+ 2 138.0338 -11.19
  145.0695 C7H13OS+ 3 145.0682 9.2
  148.0159 C11H2N+ 2 148.0182 -15.54
  150.0315 C11H4N+ 2 150.0338 -15.33
  151.0185 C11H3O+ 4 151.0178 4.67
  151.0353 C10[13]CH4N+ 1 151.0377 -15.89
  152.0235 C7H6N2[34]S+ 1 152.021 16.45
  159.0888 C10H11N2+ 1 159.0917 -18.23
  160.0928 C8H16OS+ 4 160.0916 7.37
  161.0117 C11HN2+ 1 161.0134 -10.56
  161.1042 C10H13N2+ 1 161.1073 -19.24
  163.0264 C11H3N2+ 1 163.0291 -16.56
  163.0346 C8H7N2S+ 2 163.0324 13.49
  164.0468 C12H6N+ 2 164.0495 -16.46
  165.0504 C11[13]CH6N+ 1 165.0534 -18.18
  166.0395 C8H8N2[34]S+ 1 166.0366 17.47
  173.1003 C9H17OS+ 4 173.0995 4.82
  174.1036 C12H14O+ 3 174.1039 -1.6
  177.0423 C12H5N2+ 2 177.0447 -13.83
  187.1196 C12H15N2+ 1 187.123 -18.17
  188.1279 C12H16N2+ 1 188.1308 -15.42
  189.1287 C11H15N3+ 1 189.126 14.28
  191.0559 C11H11OS+ 2 191.0525 17.9
  192.0619 C11H12OS+ 3 192.0603 7.96
  193.0761 C10H13N2S+ 1 193.0794 -17.09
  205.0758 C11H13N2S+ 1 205.0794 -17.55
  206.0778 C12H14OS+ 2 206.076 8.67
  221.1068 C12H17N2S+ 1 221.1107 -17.64
  222.1105 C11[13]CH17N2S+ 1 222.1146 -18.46
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  111.0226 600 22
  117.05 1912 70
  118.058 524 19
  121.0052 624 23
  122.0002 328 12
  122.0131 1388 51
  123.0208 27088 999
  124.0247 1560 57
  125.0159 692 25
  130.0582 444 16
  131.0652 988 36
  133.0056 564 20
  134.0126 852 31
  135.0078 352 12
  135.0212 688 25
  136.0934 896 33
  137.0368 468 17
  138.0323 1144 42
  145.0695 488 17
  148.0159 708 26
  150.0315 23176 854
  151.0185 388 14
  151.0353 1280 47
  152.0235 540 19
  159.0888 668 24
  160.0928 324 11
  161.0117 300 11
  161.1042 328 12
  163.0264 500 18
  163.0346 696 25
  164.0468 24032 886
  165.0504 1980 73
  166.0395 788 29
  173.1003 3704 136
  174.1036 436 16
  177.0423 640 23
  187.1196 2264 83
  188.1279 1808 66
  189.1287 596 21
  191.0559 756 27
  192.0619 324 11
  193.0761 356 13
  205.0758 2376 87
  206.0778 760 28
  221.1068 13736 506
  222.1105 1876 69
//