ACCESSION: MSBNK-LCSB-LU023501
RECORD_TITLE: Pyriproxyfen; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 235
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10362
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10360
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pyriproxyfen
CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉NO₃
CH$EXACT_MASS: 321.1365
CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1
CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3
CH$LINK: CAS 95737-68-1
CH$LINK: CHEBI 39260
CH$LINK: KEGG C18605
CH$LINK: PUBCHEM CID:91753
CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82851

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.691 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23507463.75
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 2.99.2

PK$SPLASH: splash10-006t-9014000000-f3b683a1f8cbe98848bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.28
  96.0443 C5H6NO+ 1 96.0444 -0.48
  105.0699 C8H9+ 1 105.0699 0.62
  133.0647 C9H9O+ 1 133.0648 -0.46
  134.0726 C9H10O+ 1 134.0726 -0.21
  136.0757 C8H10NO+ 1 136.0757 -0.02
  185.0597 C12H9O2+ 1 185.0597 -0.07
  199.0752 C13H11O2+ 1 199.0754 -0.98
  209.0962 C15H13O+ 1 209.0961 0.58
  227.1066 C15H15O2+ 1 227.1067 -0.22
  322.1437 C20H20NO3+ 1 322.1438 -0.19
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.0338 9928.1 1
  96.0443 8993566 999
  105.0699 11265.8 1
  133.0647 29099 3
  134.0726 86513 9
  136.0757 226756.7 25
  185.0597 143599.4 15
  199.0752 30913.6 3
  209.0962 14179.1 1
  227.1066 1925289.8 213
  322.1437 4599962 510
//