ACCESSION: MSBNK-Athens_Univ-AU245903
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2459
CH$NAME: Allethrin
CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26O3
CH$EXACT_MASS: 302.1881947
CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
CH$LINK: CAS
584-79-2
CH$LINK: CHEBI
34572
CH$LINK: KEGG
D07530
CH$LINK: PUBCHEM
CID:11442
CH$LINK: INCHIKEY
ZCVAOQKBXKSDMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10958
CH$LINK: COMPTOX
DTXSID8035180
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.389 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$FOCUSED_ION: BASE_PEAK 356.2428
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000i-0900000000-592d4beb56c71f0b6bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -8.13
117.069 C9H9+ 1 117.0699 -7.42
119.0842 C9H11+ 1 119.0855 -11.14
120.0574 C8H8O+ 1 120.057 3.64
121.0627 C8H9O+ 1 121.0648 -17.28
121.0999 C9H13+ 1 121.1012 -10.46
123.1157 C9H15+ 1 123.1168 -8.99
124.1192 C8[13]CH15+ 1 124.1207 -12.7
133.0649 C9H9O+ 1 133.0648 1.13
133.0999 C10H13+ 1 133.1012 -9.89
135.0791 C9H11O+ 1 135.0804 -9.77
136.0823 C8[13]CH11O+ 1 136.0843 -14.86
137.0951 C9H13O+ 1 137.0961 -7.43
145.1007 C11H13+ 1 145.1012 -3.6
149.0227 C8H5O3+ 1 149.0233 -4.29
149.0952 C10H13O+ 1 149.0961 -6.1
151.1104 C10H15O+ 1 151.1117 -8.8
169.1224 C10H17O2+ 1 169.1223 0.27
201.1282 C14H17O+ 1 201.1274 3.88
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
115.0533 5784 170
117.069 4020 118
119.0842 324 9
120.0574 472 13
121.0627 412 12
121.0999 1500 44
123.1157 17736 523
124.1192 2176 64
133.0649 520 15
133.0999 532 15
135.0791 33852 999
136.0823 4244 125
137.0951 328 9
145.1007 392 11
149.0227 808 23
149.0952 708 20
151.1104 3812 112
169.1224 1144 33
201.1282 312 9
//
