ACCESSION: MSBNK-LCSB-LU023504
RECORD_TITLE: Pyriproxyfen; LC-ESI-QFT; MS2; CE: 60; 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 10340
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10338
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 28855422.5
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$SPLASH: splash10-0002-9600000000-d32bf604f3b5f794cb3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.19
  55.0178 C3H3O+ 1 55.0178 -0.08
  65.0385 C5H5+ 1 65.0386 -1.24
  77.0383 C6H5+ 1 77.0386 -2.96
  78.0337 C5H4N+ 1 78.0338 -1.06
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0334 C5H5O+ 1 81.0335 -1.46
  91.0542 C7H7+ 1 91.0542 -0.42
  94.0412 C6H6O+ 1 94.0413 -0.74
  95.0492 C6H7O+ 1 95.0491 0.18
  96.0443 C5H6NO+ 1 96.0444 -0.8
  103.0539 C8H7+ 1 103.0542 -3.37
  105.0699 C8H9+ 1 105.0699 -0.25
  106.0414 C7H6O+ 1 106.0413 1.09
  106.0773 C8H10+ 1 106.0777 -3.59
  107.0492 C7H7O+ 1 107.0491 0.13
  110.0599 C6H8NO+ 1 110.06 -1.47
  115.0542 C9H7+ 1 115.0542 -0.23
  116.062 C9H8+ 1 116.0621 -0.12
  117.07 C9H9+ 1 117.0699 0.83
  119.0491 C8H7O+ 1 119.0491 -0.46
  128.062 C10H8+ 1 128.0621 -0.54
  129.0698 C10H9+ 1 129.0699 -0.75
  131.049 C9H7O+ 1 131.0491 -1.33
  133.0647 C9H9O+ 1 133.0648 -0.46
  134.0725 C9H10O+ 1 134.0726 -0.66
  136.0757 C8H10NO+ 1 136.0757 0.2
  141.0698 C11H9+ 1 141.0699 -0.67
  142.0776 C11H10+ 1 142.0777 -0.86
  143.0855 C11H11+ 1 143.0855 -0.09
  145.0648 C10H9O+ 1 145.0648 -0.1
  152.0619 C12H8+ 1 152.0621 -0.94
  153.0698 C12H9+ 1 153.0699 -0.42
  157.0647 C11H9O+ 1 157.0648 -0.38
  158.0723 C11H10O+ 1 158.0726 -1.71
  165.0699 C13H9+ 1 165.0699 0
  166.0774 C13H10+ 1 166.0777 -1.73
  168.057 C12H8O+ 1 168.057 0.19
  169.0647 C12H9O+ 1 169.0648 -0.6
  170.0725 C12H10O+ 1 170.0726 -0.76
  171.0801 C12H11O+ 1 171.0804 -2.16
  181.0645 C13H9O+ 1 181.0648 -1.72
  184.0517 C12H8O2+ 1 184.0519 -0.84
  185.0596 C12H9O2+ 1 185.0597 -0.32
  186.0675 C12H10O2+ 1 186.0675 -0.21
  194.0727 C14H10O+ 1 194.0726 0.24
  197.0596 C13H9O2+ 1 197.0597 -0.58
  198.0676 C13H10O2+ 1 198.0675 0.37
  199.0753 C13H11O2+ 1 199.0754 -0.14
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0386 178344 16
  55.0178 24598.7 2
  65.0385 20069.5 1
  77.0383 65957.8 6
  78.0337 200535.5 18
  79.0542 50408.9 4
  81.0334 26088.2 2
  91.0542 321410 29
  94.0412 40955.1 3
  95.0492 545830.9 50
  96.0443 10748501 999
  103.0539 31361.3 2
  105.0699 368501.8 34
  106.0414 12693.2 1
  106.0773 23507.3 2
  107.0492 58570.6 5
  110.0599 63696.9 5
  115.0542 224723.4 20
  116.062 39499.9 3
  117.07 30956.5 2
  119.0491 1626753.4 151
  128.062 271788.4 25
  129.0698 2019763.1 187
  131.049 16753.2 1
  133.0647 261622 24
  134.0725 576503.3 53
  136.0757 64323.2 5
  141.0698 446961.8 41
  142.0776 29776 2
  143.0855 34566.3 3
  145.0648 34557.9 3
  152.0619 16191.2 1
  153.0698 63225.4 5
  157.0647 333348.4 30
  158.0723 14610.7 1
  165.0699 31916.2 2
  166.0774 36688.1 3
  168.057 13673.3 1
  169.0647 47969.3 4
  170.0725 73826.2 6
  171.0801 38417.3 3
  181.0645 52574.8 4
  184.0517 17069.7 1
  185.0596 1072520.9 99
  186.0675 41533.3 3
  194.0727 49428.6 4
  197.0596 26535.2 2
  198.0676 13710.6 1
  199.0753 60303.6 5
//