ACCESSION: MSBNK-Eawag-EQ328503
RECORD_TITLE: Methsuximide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3285
CH$NAME: Methsuximide
CH$NAME: 1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13NO2
CH$EXACT_MASS: 203.09463
CH$SMILES: CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
CH$LINK: CAS
77-41-8
CH$LINK: KEGG
D00404
CH$LINK: PUBCHEM
CID:6476
CH$LINK: INCHIKEY
AJXPJJZHWIXJCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6231
CH$LINK: COMPTOX
DTXSID5023293
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-4910000000-eb0a383017c0566e6a11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.86
69.0335 C4H5O+ 1 69.0335 -0.02
77.0384 C6H5+ 1 77.0386 -2.55
79.0542 C6H7+ 1 79.0542 0.04
91.0542 C7H7+ 1 91.0542 -0.18
95.0489 C6H7O+ 1 95.0491 -2.22
98.0601 C5H8NO+ 1 98.06 1.12
103.0542 C8H7+ 1 103.0542 -0.55
105.0337 C7H5O+ 1 105.0335 1.8
105.0446 C6H5N2+ 1 105.0447 -1
115.0541 C9H7+ 1 115.0542 -1.01
117.0699 C9H9+ 1 117.0699 -0.14
119.0855 C9H11+ 1 119.0855 0.11
120.0808 C8H10N+ 1 120.0808 0.45
121.0648 C8H9O+ 1 121.0648 -0.09
126.055 C6H8NO2+ 1 126.055 -0.04
129.0699 C10H9+ 1 129.0699 0.49
134.0964 C9H12N+ 1 134.0964 -0.19
144.0808 C10H10N+ 1 144.0808 0.45
145.0649 C10H9O+ 1 145.0648 0.4
147.0805 C10H11O+ 1 147.0804 0.19
158.0965 C11H12N+ 1 158.0964 0.15
160.112 C11H14N+ 1 160.1121 -0.35
162.0914 C10H12NO+ 1 162.0913 0.43
163.0751 C10H11O2+ 1 163.0754 -1.32
171.0678 C11H9NO+ 1 171.0679 -0.44
173.06 C11H9O2+ 1 173.0597 1.53
176.1071 C11H14NO+ 1 176.107 0.39
186.0915 C12H12NO+ 1 186.0913 0.7
204.102 C12H14NO2+ 1 204.1019 0.61
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.0288 26026450 183
69.0335 37324668 263
77.0384 445821.6 3
79.0542 25592002 180
91.0542 23764340 167
95.0489 704074.9 4
98.0601 988111.7 6
103.0542 478491.4 3
105.0337 149507.8 1
105.0446 386356.6 2
115.0541 181577.8 1
117.0699 2281726.2 16
119.0855 141707984 999
120.0808 177179.2 1
121.0648 6427037.5 45
126.055 27157262 191
129.0699 2242406.8 15
134.0964 5108308.5 36
144.0808 215644.1 1
145.0649 24808848 174
147.0805 4580364 32
158.0965 3927535.8 27
160.112 494192.5 3
162.0914 2344211.2 16
163.0751 199772.3 1
171.0678 507386 3
173.06 438312.1 3
176.1071 2608618 18
186.0915 5005400 35
204.102 39235516 276
//
