ACCESSION: MSBNK-LCSB-LU023503
RECORD_TITLE: Pyriproxyfen; LC-ESI-QFT; MS2; CE: 45; 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 10357
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10352
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 35021916.28125
MS$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$SPLASH: splash10-0002-9600000000-97eac39a2654ca4fc2c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.26
55.0178 C3H3O+ 1 55.0178 -0.22
77.0388 C6H5+ 1 77.0386 2.39
78.0337 C5H4N+ 1 78.0338 -1.16
79.0542 C6H7+ 1 79.0542 -0.66
91.0542 C7H7+ 1 91.0542 -0.51
93.0696 C7H9+ 1 93.0699 -2.66
95.0492 C6H7O+ 1 95.0491 0.82
96.0444 C5H6NO+ 1 96.0444 -0.4
103.0541 C8H7+ 1 103.0542 -0.93
105.0699 C8H9+ 1 105.0699 0.18
106.0776 C8H10+ 1 106.0777 -1
107.0491 C7H7O+ 1 107.0491 0.05
110.0599 C6H8NO+ 1 110.06 -0.85
115.0544 C9H7+ 1 115.0542 1.56
116.0621 C9H8+ 1 116.0621 0.73
117.0699 C9H9+ 1 117.0699 0.17
119.0492 C8H7O+ 1 119.0491 0.12
121.0648 C8H9O+ 1 121.0648 0
128.0621 C10H8+ 1 128.0621 0.65
129.0698 C10H9+ 1 129.0699 -0.28
133.0648 C9H9O+ 1 133.0648 0.34
134.0726 C9H10O+ 1 134.0726 -0.21
136.0757 C8H10NO+ 1 136.0757 0.2
141.0698 C11H9+ 1 141.0699 -0.67
143.0855 C11H11+ 1 143.0855 0.02
153.0698 C12H9+ 1 153.0699 -0.62
157.0648 C11H9O+ 1 157.0648 0.01
165.0699 C13H9+ 1 165.0699 0.28
166.0775 C13H10+ 1 166.0777 -1.27
169.0648 C12H9O+ 1 169.0648 0.03
170.0727 C12H10O+ 1 170.0726 0.32
171.0805 C12H11O+ 1 171.0804 0.51
171.1167 C13H15+ 1 171.1168 -0.61
181.0648 C13H9O+ 1 181.0648 0.05
181.101 C14H13+ 1 181.1012 -0.92
184.0522 C12H8O2+ 1 184.0519 1.57
184.0883 C13H12O+ 1 184.0883 0.44
185.0597 C12H9O2+ 1 185.0597 0.01
186.0675 C12H10O2+ 1 186.0675 -0.13
187.0753 C12H11O2+ 1 187.0754 -0.19
191.0851 C15H11+ 1 191.0855 -2.44
194.0726 C14H10O+ 1 194.0726 0.08
197.0597 C13H9O2+ 1 197.0597 0.12
198.0673 C13H10O2+ 1 198.0675 -1.09
199.0754 C13H11O2+ 1 199.0754 0.17
199.1118 C14H15O+ 1 199.1117 0.43
209.0964 C15H13O+ 1 209.0961 1.67
212.0832 C14H12O2+ 1 212.0832 0.18
227.1064 C15H15O2+ 1 227.1067 -1.03
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0386 35950.6 3
55.0178 16562.4 1
77.0388 37895.3 3
78.0337 100777.8 8
79.0542 16583.5 1
91.0542 66654.7 5
93.0696 12422.2 1
95.0492 112487.4 9
96.0444 11692786 999
103.0541 19229.7 1
105.0699 353237.2 30
106.0776 12436.1 1
107.0491 62093.8 5
110.0599 25486.4 2
115.0544 44285.4 3
116.0621 18034.8 1
117.0699 13824.2 1
119.0492 1082061.5 92
121.0648 15505.4 1
128.0621 42603 3
129.0698 931062.2 79
133.0648 292022.3 24
134.0726 1583216.2 135
136.0757 202442.6 17
141.0698 159588.6 13
143.0855 30012.6 2
153.0698 38063.8 3
157.0648 224225.4 19
165.0699 13616.8 1
166.0775 32709.4 2
169.0648 23718.6 2
170.0727 95204.1 8
171.0805 79078.1 6
171.1167 13572.8 1
181.0648 52885 4
181.101 26886.3 2
184.0522 13289.3 1
184.0883 12268.5 1
185.0597 2920501.5 249
186.0675 47366 4
187.0753 21026.3 1
191.0851 27054.2 2
194.0726 55089.3 4
197.0597 14713 1
198.0673 26526.6 2
199.0754 214515.7 18
199.1118 21829.3 1
209.0964 42115.9 3
212.0832 19922.3 1
227.1064 86759.7 7
//
