ACCESSION: MSBNK-Athens_Univ-AU263303
RECORD_TITLE: Pyriproxyfen; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2633
CH$NAME: Pyriproxyfen
CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19NO3
CH$EXACT_MASS: 321.1364935
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.623 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 322.1446
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000i-0900000000-0347ff0fb2bacc68faf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.52
119.0487 C8H7O+ 1 119.0491 -3.96
120.0514 C7[13]CH7O+ 1 120.053 -13.41
128.0611 C10H8+ 1 128.0621 -7.61
129.0691 C10H9+ 1 129.0699 -6.34
130.0724 C9[13]CH9+ 1 130.0738 -10.73
133.0639 C9H9O+ 1 133.0648 -6.68
134.0718 C9H10O+ 1 134.0726 -6.46
135.0749 C8[13]CH10O+ 1 135.0765 -12.2
136.0746 C8H10NO+ 1 136.0757 -8.12
141.0688 C11H9+ 1 141.0699 -7.39
142.0734 C10[13]CH9+ 1 142.0738 -2.86
143.0842 C11H11+ 1 143.0855 -9.25
153.0688 C12H9+ 1 153.0699 -6.89
157.0636 C11H9O+ 1 157.0648 -7.84
158.068 C10[13]CH9O+ 1 158.0687 -4.52
166.0763 C13H10+ 1 166.0777 -8.27
169.0634 C12H9O+ 1 169.0648 -8.44
170.0711 C12H10O+ 1 170.0726 -9.12
171.0786 C12H11O+ 1 171.0804 -10.52
181.0633 C13H9O+ 1 181.0648 -8.34
181.1001 C14H13+ 1 181.1012 -5.92
185.0589 C12H9O2+ 1 185.0597 -4.39
186.0627 C11[13]CH9O2+ 1 186.0636 -4.95
187.0667 C10[13]C2H9O2+ 1 187.067 -1.46
194.0714 C14H10O+ 1 194.0726 -6.26
198.0665 C13H10O2+ 1 198.0675 -5.03
199.0743 C13H11O2+ 1 199.0754 -5.22
199.1106 C14H15O+ 1 199.1117 -5.55
200.0775 C12[13]CH11O2+ 1 200.0793 -8.88
209.0951 C15H13O+ 1 209.0961 -4.71
212.0817 C14H12O2+ 1 212.0832 -7.16
227.1059 C15H15O2+ 1 227.1067 -3.12
228.109 C14[13]CH15O2+ 1 228.1106 -6.77
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.0534 12096 8
119.0487 159788 114
120.0514 12956 9
128.0611 35376 25
129.0691 242300 173
130.0724 22648 16
133.0639 88324 63
134.0718 416364 298
135.0749 32828 23
136.0746 27948 20
141.0688 52720 37
142.0734 7468 5
143.0842 8112 5
153.0688 11152 7
157.0636 66616 47
158.068 9992 7
166.0763 9428 6
169.0634 8752 6
170.0711 31580 22
171.0786 27504 19
181.0633 18756 13
181.1001 7200 5
185.0589 1395772 999
186.0627 186208 133
187.0667 13860 9
194.0714 17248 12
198.0665 12596 9
199.0743 90728 64
199.1106 16364 11
200.0775 12664 9
209.0951 19420 13
212.0817 7856 5
227.1059 121328 86
228.109 18840 13
//
