ACCESSION: MSBNK-LCSB-LU023502
RECORD_TITLE: Pyriproxyfen; LC-ESI-QFT; MS2; CE: 30; 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 10325
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10324
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 28124940.5
MS$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$SPLASH: splash10-0002-9310000000-d1689f3b95f69c0ffc56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 3.08
78.0337 C5H4N+ 1 78.0338 -1.75
95.0494 C6H7O+ 1 95.0491 2.59
96.0443 C5H6NO+ 1 96.0444 -0.56
105.0699 C8H9+ 1 105.0699 0.11
107.0491 C7H7O+ 1 107.0491 -0.16
119.0491 C8H7O+ 1 119.0491 -0.07
129.0698 C10H9+ 1 129.0699 -0.28
133.0648 C9H9O+ 1 133.0648 0.11
134.0726 C9H10O+ 1 134.0726 -0.21
136.0757 C8H10NO+ 1 136.0757 -0.14
157.0647 C11H9O+ 1 157.0648 -0.57
170.0727 C12H10O+ 1 170.0726 0.23
171.0805 C12H11O+ 1 171.0804 0.24
171.1168 C13H15+ 1 171.1168 -0.16
181.0647 C13H9O+ 1 181.0648 -0.54
181.1011 C14H13+ 1 181.1012 -0.58
185.0597 C12H9O2+ 1 185.0597 0.09
186.0673 C12H10O2+ 1 186.0675 -1.28
187.0752 C12H11O2+ 1 187.0754 -1.09
191.0854 C15H11+ 1 191.0855 -0.68
194.0726 C14H10O+ 1 194.0726 0.08
198.0676 C13H10O2+ 1 198.0675 0.14
199.0753 C13H11O2+ 1 199.0754 -0.22
199.1116 C14H15O+ 1 199.1117 -0.64
209.096 C15H13O+ 1 209.0961 -0.37
212.083 C14H12O2+ 1 212.0832 -0.82
227.1066 C15H15O2+ 1 227.1067 -0.16
322.1439 C20H20NO3+ 1 322.1438 0.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
77.0388 18826.8 1
78.0337 28614 2
95.0494 15030.5 1
96.0443 11040791 999
105.0699 148657.9 13
107.0491 36164.2 3
119.0491 148569.9 13
129.0698 44076.8 3
133.0648 351711.4 31
134.0726 1316495.1 119
136.0757 326292.9 29
157.0647 24513.9 2
170.0727 36377.3 3
171.0805 34306.7 3
171.1168 11088.7 1
181.0647 44925.3 4
181.1011 33994.8 3
185.0597 1944218.8 175
186.0673 32952.2 2
187.0752 13304.9 1
191.0854 13896 1
194.0726 23718.7 2
198.0676 22375.6 2
199.0753 246844.9 22
199.1116 69260.1 6
209.096 102307.6 9
212.083 30272.1 2
227.1066 1377158.1 124
322.1439 39538.2 3
//
