ACCESSION: MSBNK-LCSB-LU023506
RECORD_TITLE: Pyriproxyfen; LC-ESI-QFT; MS2; CE: 90; 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 10287
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10284
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 30205170.5
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$SPLASH: splash10-0002-9300000000-10c2bf101b9acc88dedf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.35
  51.023 C4H3+ 1 51.0229 1.83
  53.0386 C4H5+ 1 53.0386 0.39
  55.0178 C3H3O+ 1 55.0178 -0.29
  63.0229 C5H3+ 1 63.0229 -1.07
  65.0386 C5H5+ 1 65.0386 -0.3
  77.0385 C6H5+ 1 77.0386 -0.78
  78.0338 C5H4N+ 1 78.0338 -0.18
  79.0542 C6H7+ 1 79.0542 -0.47
  81.0334 C5H5O+ 1 81.0335 -0.62
  91.0542 C7H7+ 1 91.0542 0
  94.0414 C6H6O+ 1 94.0413 0.8
  95.0492 C6H7O+ 1 95.0491 0.58
  96.0443 C5H6NO+ 1 96.0444 -0.48
  103.0542 C8H7+ 1 103.0542 -0.41
  105.0699 C8H9+ 1 105.0699 0.11
  107.0491 C7H7O+ 1 107.0491 -0.02
  109.0648 C7H9O+ 1 109.0648 -0.22
  110.06 C6H8NO+ 1 110.06 -0.09
  115.0542 C9H7+ 1 115.0542 -0.09
  116.0622 C9H8+ 1 116.0621 1.45
  117.0699 C9H9+ 1 117.0699 0.04
  119.0492 C8H7O+ 1 119.0491 0.12
  127.0542 C10H7+ 1 127.0542 -0.51
  128.062 C10H8+ 1 128.0621 -0.18
  129.0698 C10H9+ 1 129.0699 -0.4
  131.049 C9H7O+ 1 131.0491 -0.74
  133.0648 C9H9O+ 1 133.0648 -0.11
  134.0727 C9H10O+ 1 134.0726 0.93
  139.0541 C11H7+ 1 139.0542 -0.83
  140.0621 C11H8+ 1 140.0621 0.07
  141.0698 C11H9+ 1 141.0699 -0.24
  142.0777 C11H10+ 1 142.0777 0.32
  145.0648 C10H9O+ 1 145.0648 -0.1
  152.0622 C12H8+ 1 152.0621 0.66
  153.0698 C12H9+ 1 153.0699 -0.52
  157.0649 C11H9O+ 1 157.0648 0.79
  165.0699 C13H9+ 1 165.0699 0.28
  166.0775 C13H10+ 1 166.0777 -1.18
  168.0571 C12H8O+ 1 168.057 0.83
  169.0649 C12H9O+ 1 169.0648 0.57
  170.0724 C12H10O+ 1 170.0726 -1.12
  181.0645 C13H9O+ 1 181.0648 -1.46
  184.052 C12H8O2+ 1 184.0519 0.41
  185.0595 C12H9O2+ 1 185.0597 -1.06
  194.072 C14H10O+ 1 194.0726 -3.38
  197.0594 C13H9O2+ 1 197.0597 -1.35
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0152 15886.6 1
  51.023 14215.7 1
  53.0386 443352.8 45
  55.0178 51874.5 5
  63.0229 15428.8 1
  65.0386 82046.7 8
  77.0385 290785.4 29
  78.0338 1015074.5 104
  79.0542 118749.8 12
  81.0334 51407.5 5
  91.0542 1728244.8 177
  94.0414 106149.8 10
  95.0492 1396702.9 143
  96.0443 9737417 999
  103.0542 128029.6 13
  105.0699 248279.8 25
  107.0491 62514.6 6
  109.0648 15601.9 1
  110.06 154174.7 15
  115.0542 1443914.6 148
  116.0622 29044.6 2
  117.0699 45243 4
  119.0492 861027.3 88
  127.0542 53537.8 5
  128.062 1216678.4 124
  129.0698 757993.2 77
  131.049 32874.6 3
  133.0648 184617 18
  134.0727 28017.8 2
  139.0541 21792.6 2
  140.0621 10465.4 1
  141.0698 342031.7 35
  142.0777 24577.8 2
  145.0648 127021.4 13
  152.0622 81027.2 8
  153.0698 27287 2
  157.0649 73079 7
  165.0699 92305.3 9
  166.0775 11837.2 1
  168.0571 47225.3 4
  169.0649 32334.3 3
  170.0724 12985.1 1
  181.0645 35684 3
  184.052 14065.2 1
  185.0595 20498.2 2
  194.072 11929.1 1
  197.0594 18868.8 1
//