ACCESSION: MSBNK-UFZ-WANA3130213166PH
RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Pyriproxyfen
CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19NO3
CH$EXACT_MASS: 321.136493468
CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1
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$LINK: CHEMSPIDER
82851
CH$LINK: COMPTOX
DTXSID1032640
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.619 min
MS$FOCUSED_ION: BASE_PEAK 322.1449
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20700428
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0002-9700000000-f6d060aafa442f5198ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -1.73
65.0386 C5H5+ 1 65.0386 -0.21
77.0386 C6H5+ 1 77.0386 0.18
78.0339 C5H4N+ 1 78.0338 0.34
79.0542 C6H7+ 1 79.0542 -0.36
91.0544 C7H7+ 1 91.0542 1.36
94.0416 C6H6O+ 1 94.0413 2.84
95.0493 C6H7O+ 1 95.0491 1.84
96.0445 C5H6NO+ 1 96.0444 0.96
103.0541 C8H7+ 1 103.0542 -1.41
105.07 C8H9+ 1 105.0699 0.79
106.0777 C8H10+ 1 106.0777 0.21
107.0492 C7H7O+ 1 107.0491 0.92
115.0543 C9H7+ 1 115.0542 0.86
116.0622 C9H8+ 1 116.0621 1.51
117.07 C9H9+ 1 117.0699 1.24
119.0493 C8H7O+ 1 119.0491 1.09
128.0622 C10H8+ 1 128.0621 1.46
129.07 C10H9+ 1 129.0699 1.1
131.0496 C9H7O+ 1 131.0491 3.48
133.0649 C9H9O+ 1 133.0648 1.03
134.0728 C9H10O+ 1 134.0726 1.03
136.0758 C8H10NO+ 1 136.0757 1.14
141.07 C11H9+ 1 141.0699 1.09
145.0649 C10H9O+ 1 145.0648 0.78
153.0699 C12H9+ 1 153.0699 0.24
157.065 C11H9O+ 1 157.0648 1.23
165.0701 C13H9+ 1 165.0699 1.49
166.0783 C13H10+ 1 166.0777 3.5
168.0573 C12H8O+ 1 168.057 2.16
169.0648 C12H9O+ 1 169.0648 -0.01
170.0727 C12H10O+ 1 170.0726 0.53
171.0807 C12H11O+ 1 171.0804 1.6
181.0648 C13H9O+ 1 181.0648 0
185.06 C12H9O2+ 1 185.0597 1.39
194.0728 C14H10O+ 1 194.0726 1.16
197.06 C13H9O2+ 1 197.0597 1.59
199.0756 C13H11O2+ 1 199.0754 1.28
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0177 2813.2 1
65.0386 2971.7 1
77.0386 205602 92
78.0339 89151.6 39
79.0542 9403.6 4
91.0544 67298.2 30
94.0416 5626.5 2
95.0493 43534 19
96.0445 2230158.2 999
103.0541 5393.9 2
105.07 82124.5 36
106.0777 9069.1 4
107.0492 12880.5 5
115.0543 63522.5 28
116.0622 8799.9 3
117.07 6172 2
119.0493 444447.1 199
128.0622 60774.9 27
129.07 521324.4 233
131.0496 4473.2 2
133.0649 62810.7 28
134.0728 147221.4 65
136.0758 16613 7
141.07 195225.8 87
145.0649 3261.3 1
153.0699 17615.5 7
157.065 96564.8 43
165.0701 7868.6 3
166.0783 7561.7 3
168.0573 5268.8 2
169.0648 14300.1 6
170.0727 19971 8
171.0807 10145.3 4
181.0648 13243.4 5
185.06 317300 142
194.0728 10536.8 4
197.06 7017.4 3
199.0756 9446.2 4
//
