ACCESSION: MSBNK-Athens_Univ-AU245904
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.380 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$FOCUSED_ION: BASE_PEAK 303.1951
MS$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-d64f9f20926490a9787d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 1 115.0542 -8.78
117.069 C9H9+ 1 117.0699 -7.19
119.0852 C9H11+ 1 119.0855 -2.87
120.0557 C8H8O+ 1 120.057 -10.33
121.065 C8H9O+ 1 121.0648 1.71
121.0997 C9H13+ 1 121.1012 -12.13
123.1159 C9H15+ 1 123.1168 -7.52
124.1192 C8[13]CH15+ 1 124.1207 -12.65
133.0635 C9H9O+ 1 133.0648 -9.59
133.101 C10H13+ 1 133.1012 -1.37
135.0792 C9H11O+ 1 135.0804 -9.03
136.0835 C8[13]CH11O+ 1 136.0843 -6.36
137.0938 C9H13O+ 1 137.0961 -16.73
149.097 C10H13O+ 1 149.0961 6.38
151.1099 C10H15O+ 1 151.1117 -12.18
152.1144 C9[13]CH15O+ 1 152.1156 -8.25
159.1157 C12H15+ 1 159.1168 -7.06
161.0936 C11H13O+ 1 161.0961 -15.62
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
115.0532 7316 322
117.069 2536 111
119.0852 444 19
120.0557 912 40
121.065 608 26
121.0997 1116 49
123.1159 9172 403
124.1192 1252 55
133.0635 612 26
133.101 536 23
135.0792 22684 999
136.0835 2652 116
137.0938 380 16
149.097 388 17
151.1099 3240 142
152.1144 588 25
159.1157 340 14
161.0936 396 17
//
