ACCESSION: MSBNK-Athens_Univ-AU113801
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; CE: Ramp 18.8-28.1 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
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$EXACT_MASS: 220.1034
CH$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
20574-50-9
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.8-28.1 eV
AC$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 4.5 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$FOCUSED_ION: BASE_PEAK 221.1115
MS$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 1.8.1
PK$SPLASH: splash10-00di-0290000000-5a193058c74e0f27b260
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0442 C3H5N2+ 1 69.0447 -7.31
70.0645 C4H8N+ 1 70.0651 -9.5
72.0801 C4H10N+ 1 72.0808 -8.82
111.0275 C6H7S+ 1 111.0263 10.65
111.0928 C6H11N2+ 2 111.0917 10.4
112.0295 C9H4+ 1 112.0308 -11.44
123.0266 C7H7S+ 2 123.0263 2.21
136.1 C8H12N2+ 2 136.0995 3.68
149.0291 C8H7NS+ 2 149.0294 -1.76
150.037 C8H8NS+ 2 150.0372 -1.44
164.0529 C9H10NS+ 2 164.0528 0.02
165.0558 C12H7N+ 2 165.0573 -8.91
173.107 C11H13N2+ 2 173.1073 -1.82
187.1229 C12H15N2+ 1 187.123 -0.56
188.1308 C12H16N2+ 1 188.1308 -0.05
189.1356 C12H17N2+ 1 189.1386 -15.78
205.0792 C11H13N2S+ 1 205.0794 -0.76
206.0872 C11H14N2S+ 1 206.0872 -0.3
221.1118 C12H17N2S+ 1 221.1107 4.86
222.1141 C11H16N3S+ 1 222.1059 36.94
223.1075 C12H17NOS+ 3 223.1025 22.25
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.0442 14248 13
70.0645 28532 26
72.0801 36260 33
111.0275 99036 90
111.0928 10436 9
112.0295 7400 6
123.0266 32360 29
136.1 7484 6
149.0291 9324 8
150.037 55552 50
164.0529 107452 98
165.0558 9956 9
173.107 13392 12
187.1229 17308 15
188.1308 36468 33
189.1356 6148 5
205.0792 13320 12
206.0872 12068 11
221.1118 1092396 999
222.1141 156232 142
223.1075 54252 49
//
