MassBank Record: SM837002



 Diallyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM837002
RECORD_TITLE: Diallyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8370

CH$NAME: Diallyl phthalate CH$NAME: bis(prop-2-enyl) benzene-1,2-dicarboxylate CH$NAME: bis(prop-2-enyl) benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H14O4 CH$EXACT_MASS: 246.08921 CH$SMILES: C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C CH$IUPAC: InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2 CH$LINK: PUBCHEM CID:8560 CH$LINK: INCHIKEY QUDWYFHPNIMBFC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8242
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.296 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.0961 MS$FOCUSED_ION: PRECURSOR_M/Z 247.0965 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0900000000-9e135bfde7e278c20d16 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.79 53.9976 C2NO+ 1 53.9974 3.54 149.0231 C8H5O3+ 1 149.0233 -1.24 189.0546 C11H9O3+ 1 189.0546 -0.22 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 53.0024 494716.3 59 53.9976 117224 14 149.0231 230329.6 27 189.0546 8280093.5 999 //