ACCESSION: MSBNK-LCSB-LU023505
RECORD_TITLE: Pyriproxyfen; LC-ESI-QFT; MS2; CE: 75; 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 10314
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10312
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 38400102.39063
MS$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$SPLASH: splash10-0002-9400000000-c8e995ba243acd40aa0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.66
51.023 C4H3+ 1 51.0229 1.61
53.0386 C4H5+ 1 53.0386 0.89
55.0179 C3H3O+ 1 55.0178 0.68
65.0385 C5H5+ 1 65.0386 -0.42
77.0385 C6H5+ 1 77.0386 -0.78
78.0338 C5H4N+ 1 78.0338 -0.09
79.0542 C6H7+ 1 79.0542 -0.28
81.0334 C5H5O+ 1 81.0335 -0.71
91.0543 C7H7+ 1 91.0542 0.42
93.0698 C7H9+ 1 93.0699 -1.11
94.0413 C6H6O+ 1 94.0413 0.15
95.0492 C6H7O+ 1 95.0491 0.74
96.0444 C5H6NO+ 1 96.0444 -0.16
103.0542 C8H7+ 1 103.0542 -0.19
105.0699 C8H9+ 1 105.0699 0.33
106.0777 C8H10+ 1 106.0777 0.08
107.0492 C7H7O+ 1 107.0491 0.55
110.06 C6H8NO+ 1 110.06 -0.02
111.0442 C6H7O2+ 1 111.0441 1.03
115.0543 C9H7+ 1 115.0542 0.24
116.0621 C9H8+ 1 116.0621 0.21
117.07 C9H9+ 1 117.0699 1.28
119.0492 C8H7O+ 1 119.0491 0.44
127.0542 C10H7+ 1 127.0542 -0.21
128.0621 C10H8+ 1 128.0621 0.17
129.0699 C10H9+ 1 129.0699 -0.16
131.0492 C9H7O+ 1 131.0491 0.19
133.0648 C9H9O+ 1 133.0648 0
134.0727 C9H10O+ 1 134.0726 0.36
136.0757 C8H10NO+ 1 136.0757 -0.25
141.0699 C11H9+ 1 141.0699 -0.02
142.0776 C11H10+ 1 142.0777 -0.65
143.0854 C11H11+ 1 143.0855 -0.73
145.0648 C10H9O+ 1 145.0648 0.22
152.0621 C12H8+ 1 152.0621 0.46
153.0699 C12H9+ 1 153.0699 0.18
157.0649 C11H9O+ 1 157.0648 0.6
165.0698 C13H9+ 1 165.0699 -0.46
166.0777 C13H10+ 1 166.0777 -0.07
168.0567 C12H8O+ 1 168.057 -1.71
169.0649 C12H9O+ 1 169.0648 0.93
170.0725 C12H10O+ 1 170.0726 -0.85
171.0803 C12H11O+ 1 171.0804 -1
181.0648 C13H9O+ 1 181.0648 0.14
184.0519 C12H8O2+ 1 184.0519 -0.09
185.0598 C12H9O2+ 1 185.0597 0.42
186.0675 C12H10O2+ 1 186.0675 -0.3
189.0693 C15H9+ 1 189.0699 -3.23
194.0728 C14H10O+ 1 194.0726 0.71
197.0596 C13H9O2+ 1 197.0597 -0.42
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0151 14440.5 1
51.023 13429 1
53.0386 390658.9 36
55.0179 55797.9 5
65.0385 44904.3 4
77.0385 193944 17
78.0338 505829 46
79.0542 102245.1 9
81.0334 41911.6 3
91.0543 1019148.2 94
93.0698 11368.5 1
94.0413 76531.1 7
95.0492 1183642.8 109
96.0444 10808525 999
103.0542 81202.8 7
105.0699 303877.1 28
106.0777 16765.5 1
107.0492 50552.9 4
110.06 104449.8 9
111.0442 15076.1 1
115.0543 806279.7 74
116.0621 36088.4 3
117.07 41779.3 3
119.0492 1520218.9 140
127.0542 19982.9 1
128.0621 837385.8 77
129.0699 1627767.6 150
131.0492 23453.5 2
133.0648 236589.2 21
134.0727 131110.4 12
136.0757 19069 1
141.0699 523687.7 48
142.0776 40041.5 3
143.0854 21904.6 2
145.0648 95352.2 8
152.0621 44767.4 4
153.0699 52620.4 4
157.0649 182205.9 16
165.0698 66818.5 6
166.0777 21357.1 1
168.0567 35942.5 3
169.0649 47751.4 4
170.0725 29555.6 2
171.0803 14199 1
181.0648 35153.3 3
184.0519 19472.2 1
185.0598 186202.6 17
186.0675 25996.7 2
189.0693 13757.2 1
194.0728 21409.9 1
197.0596 22103.1 2
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