ACCESSION: MSBNK-Athens_Univ-AU229601
RECORD_TITLE: Piperonyl butoxide; LC-ESI-QTOF; MS2; CE: 10 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 2296

CH$NAME: Piperonyl butoxide
CH$NAME: 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₃₀O₅
CH$EXACT_MASS: 338.2093241
CH$SMILES: CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC
CH$IUPAC: InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
CH$LINK: CAS 51-03-6
CH$LINK: CHEBI 32687
CH$LINK: KEGG C18880
CH$LINK: PUBCHEM CID:5794
CH$LINK: INCHIKEY FIPWRIJSWJWJAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5590
CH$LINK: COMPTOX DTXSID1021166

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.506 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$FOCUSED_ION: BASE_PEAK 177.0531
MS$FOCUSED_ION: PRECURSOR_M/Z 339.2166
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$SPLASH: splash10-004i-0900000000-83a568261ed03ec9a2ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
178.1202 C8H18O4+ 1 178.12 1.59
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
178.1202 388 999
//