ACCESSION: MSBNK-UFZ-WANA3130155BE0PH
RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-9800000000-bcc0b18127bf344d73a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.78
  78.0338 C5H4N+ 1 78.0338 -0.51
  91.0542 C7H7+ 1 91.0542 0.03
  95.0492 C6H7O+ 1 95.0491 0.72
  96.0444 C5H6NO+ 1 96.0444 0.01
  105.0698 C8H9+ 1 105.0699 -0.28
  106.0779 C8H10+ 1 106.0777 2.16
  107.0491 C7H7O+ 1 107.0491 -0.13
  115.0541 C9H7+ 1 115.0542 -1.01
  116.0624 C9H8+ 1 116.0621 2.61
  119.0491 C8H7O+ 1 119.0491 0.06
  121.0648 C8H9O+ 1 121.0648 0.18
  123.0679 C7H9NO+ 1 123.0679 0.13
  129.0699 C10H9+ 1 129.0699 0.02
  133.0648 C9H9O+ 1 133.0648 -0.02
  134.0726 C9H10O+ 1 134.0726 0.09
  136.0757 C8H10NO+ 1 136.0757 0.33
  141.0699 C11H9+ 1 141.0699 -0.02
  143.0854 C11H11+ 1 143.0855 -0.56
  153.07 C12H9+ 1 153.0699 0.92
  157.0648 C11H9O+ 1 157.0648 -0.05
  166.0776 C13H10+ 1 166.0777 -0.43
  169.0645 C12H9O+ 1 169.0648 -1.71
  170.0726 C12H10O+ 1 170.0726 -0.35
  171.0804 C12H11O+ 1 171.0804 -0.17
  181.065 C13H9O+ 1 181.0648 1.16
  185.0598 C12H9O2+ 1 185.0597 0.4
  194.0726 C14H10O+ 1 194.0726 -0.12
  198.0681 C13H10O2+ 1 198.0675 2.82
  199.0755 C13H11O2+ 1 199.0754 0.52
  227.1057 C15H15O2+ 1 227.1067 -4.12
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77.0385 162463.2 44
  78.0338 61036.3 16
  91.0542 44377.2 12
  95.0492 25897.9 7
  96.0444 3684243.5 999
  105.0698 130828.1 35
  106.0779 10769.7 2
  107.0491 18383.7 4
  115.0541 36332.5 9
  116.0624 9928.5 2
  119.0491 591333.1 160
  121.0648 5465 1
  123.0679 16787.6 4
  129.0699 633669.1 171
  133.0648 98019 26
  134.0726 506572.8 137
  136.0757 42717.4 11
  141.0699 204531.2 55
  143.0854 15189 4
  153.07 24685.3 6
  157.0648 140976.4 38
  166.0776 15661.5 4
  169.0645 19173.9 5
  170.0726 46581.8 12
  171.0804 23601.4 6
  181.065 14624.5 3
  185.0598 1084040.2 293
  194.0726 19368.8 5
  198.0681 5940.6 1
  199.0755 54258.4 14
  227.1057 8062.7 2
//