ACCESSION: MSBNK-Athens_Univ-AU151606
RECORD_TITLE: Primidone; LC-ESI-QTOF; MS2; CE: RAMP 18.7-28.0 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1516
CH$NAME: Primidone
CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.1055277
CH$SMILES: CCC1(C(=NCN=C1O)O)c2ccccc2
CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
CH$LINK: CAS
125-33-7
CH$LINK: CHEBI
8412
CH$LINK: KEGG
C07371
CH$LINK: PUBCHEM
CID:4909
CH$LINK: INCHIKEY
DQMZLTXERSFNPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4740
CH$LINK: COMPTOX
DTXSID7023510
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 18.7-28.0 eV
AC$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 5.426 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.0154
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0900000000-cd2ff1c9796dadddc1c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0481 C3H7O+ 1 59.0491 -17.43
91.054 C7H7+ 1 91.0542 -2.43
92.0565 C2H8N2O2+ 1 92.058 -16.44
106.0649 C7H8N+ 1 106.0651 -1.96
115.0537 C9H7+ 1 115.0542 -4.36
117.0695 C9H9+ 1 117.0699 -3.39
119.0848 C9H11+ 1 119.0855 -5.8
120.0887 C4H12N2O2+ 1 120.0893 -4.82
131.0848 C10H11+ 1 131.0855 -5.25
133.0523 C8H7NO+ 1 133.0522 0.91
134.0591 C8H8NO+ 1 134.06 -7.09
134.0957 C9H12N+ 1 134.0964 -5.37
135.1013 C9H13N+ 1 135.1043 -22.18
145.0636 C10H9O+ 1 145.0648 -8.14
153.0887 C9H13O2+ 1 153.091 -15
155.0701 C11H9N+ 1 155.073 -18.42
162.0908 C10H12NO+ 1 162.0913 -3.42
163.0929 C9[13]CH12NO+ 1 163.0952 -14.12
174.0907 C11H12NO+ 1 174.0913 -3.59
176.1057 C11H14NO+ 1 176.107 -7.38
219.1136 C12H15N2O2+ 1 219.1128 3.47
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
59.0481 788 32
91.054 3496 145
92.0565 464 19
106.0649 680 28
115.0537 736 30
117.0695 3336 138
119.0848 4892 202
120.0887 584 24
131.0848 468 19
133.0523 408 16
134.0591 352 14
134.0957 2292 95
135.1013 300 12
145.0636 1624 67
153.0887 336 13
155.0701 472 19
162.0908 24076 999
163.0929 1912 79
174.0907 532 22
176.1057 332 13
219.1136 732 30
//