ACCESSION: MSBNK-UFZ-WANA313025AF82PH
RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-002b-9500000000-3bced2afbb5e0ea74917
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.39
77.0387 C6H5+ 1 77.0386 1.07
78.0339 C5H4N+ 1 78.0338 0.83
79.0543 C6H7+ 1 79.0542 0.32
91.0544 C7H7+ 1 91.0542 1.69
92.0624 C7H8+ 1 92.0621 4.23
94.0414 C6H6O+ 1 94.0413 1.05
95.0494 C6H7O+ 1 95.0491 2.32
96.0445 C5H6NO+ 1 96.0444 1.52
103.0545 C8H7+ 1 103.0542 2.29
105.07 C8H9+ 1 105.0699 1.52
106.0781 C8H10+ 1 106.0777 3.73
107.0492 C7H7O+ 1 107.0491 0.5
110.0601 C6H8NO+ 1 110.06 0.43
115.0544 C9H7+ 1 115.0542 1.45
116.0623 C9H8+ 1 116.0621 1.84
117.07 C9H9+ 1 117.0699 1.3
119.0493 C8H7O+ 1 119.0491 1.54
123.0675 C7H9NO+ 1 123.0679 -2.9
128.0623 C10H8+ 1 128.0621 1.58
129.0701 C10H9+ 1 129.0699 1.57
131.049 C9H7O+ 1 131.0491 -0.94
133.065 C9H9O+ 1 133.0648 1.49
134.0729 C9H10O+ 1 134.0726 2.16
136.0762 C8H10NO+ 1 136.0757 3.84
141.0701 C11H9+ 1 141.0699 1.41
145.0648 C10H9O+ 1 145.0648 -0.16
152.0621 C12H8+ 1 152.0621 0.45
153.0702 C12H9+ 1 153.0699 1.83
157.0652 C11H9O+ 1 157.0648 2.39
165.0702 C13H9+ 1 165.0699 1.76
168.0573 C12H8O+ 1 168.057 1.98
169.065 C12H9O+ 1 169.0648 1.43
170.0731 C12H10O+ 1 170.0726 2.59
181.0651 C13H9O+ 1 181.0648 1.52
185.0601 C12H9O2+ 1 185.0597 2.3
186.0681 C12H10O2+ 1 186.0675 3.03
194.073 C14H10O+ 1 194.0726 1.87
197.0599 C13H9O2+ 1 197.0597 1.21
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0385 2038.7 3
77.0387 113290.8 195
78.0339 96264.7 166
79.0543 5701.2 9
91.0544 70200.9 121
92.0624 942.2 1
94.0414 5031.3 8
95.0494 21109 36
96.0445 579325.8 999
103.0545 3253.1 5
105.07 19013.2 32
106.0781 1085.3 1
107.0492 3675.5 6
110.0601 2705.1 4
115.0544 88090.6 151
116.0623 2393 4
117.07 3204.4 5
119.0493 105565 182
123.0675 2464.2 4
128.0623 62884 108
129.0701 109994 189
131.049 1885.3 3
133.065 19126.9 32
134.0729 7331 12
136.0762 2100.8 3
141.0701 58833.5 101
145.0648 1988.1 3
152.0621 3560.9 6
153.0702 3033.7 5
157.0652 11873.2 20
165.0702 5125.5 8
168.0573 4531.6 7
169.065 2863.9 4
170.0731 1520.9 2
181.0651 2799.2 4
185.0601 8442.5 14
186.0681 1301.7 2
194.073 1477.4 2
197.0599 2051.1 3
//
