ACCESSION: MSBNK-UFZ-WANA3130237762PH
RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 13.619 min

MS$FOCUSED_ION: BASE_PEAK 322.1449
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20700428
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$SPLASH: splash10-0002-9600000000-a09411707a67cdde84db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.55
  65.0385 C5H5+ 1 65.0386 -0.68
  77.0386 C6H5+ 1 77.0386 0.68
  78.0339 C5H4N+ 1 78.0338 0.53
  79.0542 C6H7+ 1 79.0542 -0.45
  91.0544 C7H7+ 1 91.0542 1.61
  92.062 C7H8+ 1 92.0621 -0.33
  94.0415 C6H6O+ 1 94.0413 2.03
  95.0494 C6H7O+ 1 95.0491 2.32
  96.0445 C5H6NO+ 1 96.0444 1.2
  103.0546 C8H7+ 1 103.0542 3.18
  105.07 C8H9+ 1 105.0699 1.52
  106.0778 C8H10+ 1 106.0777 0.64
  107.0493 C7H7O+ 1 107.0491 1.42
  110.0603 C6H8NO+ 1 110.06 2.24
  115.0544 C9H7+ 1 115.0542 1.39
  116.0622 C9H8+ 1 116.0621 1.18
  117.0699 C9H9+ 1 117.0699 0.52
  119.0493 C8H7O+ 1 119.0491 1.35
  123.0673 C7H9NO+ 1 123.0679 -4.45
  128.0622 C10H8+ 1 128.0621 1.34
  129.07 C10H9+ 1 129.0699 1.33
  131.0492 C9H7O+ 1 131.0491 0.45
  133.065 C9H9O+ 1 133.0648 1.6
  134.0728 C9H10O+ 1 134.0726 1.03
  136.0755 C8H10NO+ 1 136.0757 -1.1
  141.0701 C11H9+ 1 141.0699 1.52
  145.0649 C10H9O+ 1 145.0648 0.99
  152.0623 C12H8+ 1 152.0621 1.55
  153.0701 C12H9+ 1 153.0699 1.14
  157.0651 C11H9O+ 1 157.0648 1.71
  165.07 C13H9+ 1 165.0699 0.65
  166.0784 C13H10+ 1 166.0777 4.24
  168.0575 C12H8O+ 1 168.057 3.34
  169.0653 C12H9O+ 1 169.0648 2.88
  170.0728 C12H10O+ 1 170.0726 1.25
  171.0802 C12H11O+ 1 171.0804 -1.25
  181.0655 C13H9O+ 1 181.0648 4.13
  185.06 C12H9O2+ 1 185.0597 1.56
  186.0681 C12H10O2+ 1 186.0675 3.19
  194.0727 C14H10O+ 1 194.0726 0.3
  197.0605 C13H9O2+ 1 197.0597 4.15
  199.0757 C13H11O2+ 1 199.0754 1.82
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0178 1910.1 1
  65.0385 2138.3 1
  77.0386 176795.2 143
  78.0339 112142.6 90
  79.0542 7381.7 5
  91.0544 73819 59
  92.062 2076.8 1
  94.0415 6466.1 5
  95.0494 33035.8 26
  96.0445 1231108.1 999
  103.0546 6010.5 4
  105.07 45680.9 37
  106.0778 3752.5 3
  107.0493 8369.5 6
  110.0603 3652.2 2
  115.0544 93639.8 75
  116.0622 5566.2 4
  117.0699 4511 3
  119.0493 261318.4 212
  123.0673 5918.2 4
  128.0622 73236.1 59
  129.07 275613 223
  131.0492 2114.2 1
  133.065 43556 35
  134.0728 39845.5 32
  136.0755 3723 3
  141.0701 122826.3 99
  145.0649 4022.8 3
  152.0623 4613.8 3
  153.0701 9357.7 7
  157.0651 36894.8 29
  165.07 6198.5 5
  166.0784 2417.3 1
  168.0575 5058.8 4
  169.0653 5769.5 4
  170.0728 8267.8 6
  171.0802 2655.2 2
  181.0655 5276 4
  185.06 66886.8 54
  186.0681 3762.4 3
  194.0727 5102.7 4
  197.0605 3613.7 2
  199.0757 2284 1
//