ACCESSION: MSBNK-UFZ-WANA313013D9F1PH
RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.552 min
MS$FOCUSED_ION: BASE_PEAK 322.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9679773
MS$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$SPLASH: splash10-0002-9800000000-4e1d38d19a1382cf1907
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.51
78.0338 C5H4N+ 1 78.0338 -0.41
91.0544 C7H7+ 1 91.0542 1.71
95.0493 C6H7O+ 1 95.0491 1.2
96.0445 C5H6NO+ 1 96.0444 0.72
105.07 C8H9+ 1 105.0699 0.74
106.0777 C8H10+ 1 106.0777 -0.22
107.049 C7H7O+ 1 107.0491 -0.92
115.0544 C9H7+ 1 115.0542 1.7
116.0619 C9H8+ 1 116.0621 -1.33
119.0492 C8H7O+ 1 119.0491 0.83
121.0648 C8H9O+ 1 121.0648 -0.32
123.0674 C7H9NO+ 1 123.0679 -4.02
129.07 C10H9+ 1 129.0699 0.85
133.065 C9H9O+ 1 133.0648 1.47
134.0727 C9H10O+ 1 134.0726 0.77
136.0758 C8H10NO+ 1 136.0757 0.67
141.07 C11H9+ 1 141.0699 0.95
143.0856 C11H11+ 1 143.0855 0.61
153.0699 C12H9+ 1 153.0699 -0.17
157.0649 C11H9O+ 1 157.0648 0.73
166.0781 C13H10+ 1 166.0777 2.24
169.0649 C12H9O+ 1 169.0648 0.45
170.0728 C12H10O+ 1 170.0726 0.9
171.0805 C12H11O+ 1 171.0804 0.54
171.1163 C13H15+ 1 171.1168 -3.07
181.0649 C13H9O+ 1 181.0648 0.49
181.1012 C14H13+ 1 181.1012 0.1
185.0599 C12H9O2+ 1 185.0597 1.14
187.0759 C12H11O2+ 1 187.0754 3.03
194.0728 C14H10O+ 1 194.0726 1.14
198.0676 C13H10O2+ 1 198.0675 0.2
199.0756 C13H11O2+ 1 199.0754 1.06
199.112 C14H15O+ 1 199.1117 1.32
209.0963 C15H13O+ 1 209.0961 1.01
212.0839 C14H12O2+ 1 212.0832 3.3
227.107 C15H15O2+ 1 227.1067 1.53
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
77.0386 32287.1 9
78.0338 23086.2 6
91.0544 16577.8 4
95.0493 8405.5 2
96.0445 3342635.8 999
105.07 114622.3 34
106.0777 7880.2 2
107.049 16442.7 4
115.0544 10333 3
116.0619 6736.5 2
119.0492 336149.8 100
121.0648 4959.3 1
123.0674 11212.5 3
129.07 258913.6 77
133.065 112640.2 33
134.0727 696984.9 208
136.0758 72987.4 21
141.07 66511.9 19
143.0856 9692.5 2
153.0699 8802.9 2
157.0649 70653 21
166.0781 9187.7 2
169.0649 7024 2
170.0728 34894.3 10
171.0805 31224.6 9
171.1163 5229.4 1
181.0649 16987.2 5
181.1012 8899.2 2
185.0599 1357609.4 405
187.0759 4870.5 1
194.0728 21877 6
198.0676 9714 2
199.0756 90439.3 27
199.112 16024.2 4
209.0963 16808.1 5
212.0839 8508.4 2
227.107 62624.3 18
//
