ACCESSION: MSBNK-UFZ-WANA313011C9CFPH
RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Pyriproxyfen
CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉NO₃
CH$EXACT_MASS: 321.136493468
CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1
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$LINK: CHEMSPIDER 82851
CH$LINK: COMPTOX DTXSID1032640

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.552 min

MS$FOCUSED_ION: BASE_PEAK 322.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9679773
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 3.11.2

PK$SPLASH: splash10-0002-9710000000-f530a4e4d944c5a2d24e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.21
  91.0544 C7H7+ 1 91.0542 2.38
  95.0494 C6H7O+ 1 95.0491 2.48
  96.0445 C5H6NO+ 1 96.0444 0.64
  105.0699 C8H9+ 1 105.0699 0.45
  107.0492 C7H7O+ 1 107.0491 0.15
  119.0492 C8H7O+ 1 119.0491 0.51
  121.0648 C8H9O+ 1 121.0648 0.06
  123.0674 C7H9NO+ 1 123.0679 -3.4
  129.07 C10H9+ 1 129.0699 0.61
  133.0649 C9H9O+ 1 133.0648 1.01
  134.0727 C9H10O+ 1 134.0726 0.55
  136.0758 C8H10NO+ 1 136.0757 0.44
  141.0701 C11H9+ 1 141.0699 1.49
  143.0854 C11H11+ 1 143.0855 -0.56
  157.0649 C11H9O+ 1 157.0648 0.73
  170.0729 C12H10O+ 1 170.0726 1.44
  171.0806 C12H11O+ 1 171.0804 1.08
  171.1169 C13H15+ 1 171.1168 0.4
  181.0649 C13H9O+ 1 181.0648 0.83
  181.1013 C14H13+ 1 181.1012 0.61
  185.0599 C12H9O2+ 1 185.0597 0.9
  187.0754 C12H11O2+ 1 187.0754 0.09
  194.0729 C14H10O+ 1 194.0726 1.38
  198.0678 C13H10O2+ 1 198.0675 1.28
  199.0755 C13H11O2+ 1 199.0754 0.83
  199.1119 C14H15O+ 1 199.1117 1.01
  209.0963 C15H13O+ 1 209.0961 1.15
  212.0831 C14H12O2+ 1 212.0832 -0.16
  227.1069 C15H15O2+ 1 227.1067 0.86
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  78.0338 3853.5 1
  91.0544 3339.3 1
  95.0494 2034.1 1
  96.0445 1991008.4 999
  105.0699 49451.2 24
  107.0492 7108.8 3
  119.0492 75710 37
  121.0648 2304.8 1
  123.0674 9587.7 4
  129.07 30107 15
  133.0649 83349.7 41
  134.0727 414057.9 207
  136.0758 70322.9 35
  141.0701 4652.6 2
  143.0854 2258.8 1
  157.0649 9051.1 4
  170.0729 11760.1 5
  171.0806 11649.2 5
  171.1169 2732.8 1
  181.0649 10355.3 5
  181.1013 6295.2 3
  185.0599 659234.8 330
  187.0754 3947.4 1
  194.0729 5325.4 2
  198.0678 5437.6 2
  199.0755 65675.1 32
  199.1119 18932 9
  209.0963 22777.9 11
  212.0831 7243 3
  227.1069 210134.1 105
//