ACCESSION: MSBNK-Eawag-EQ310706
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3107
CH$NAME: Penconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H15Cl2N3
CH$EXACT_MASS: 283.06430
CH$SMILES: Clc1ccc(c(Cl)c1)C(CCC)Cn2ncnc2
CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
CH$LINK: CAS
66246-88-6
CH$LINK: CHEBI
81970
CH$LINK: KEGG
C18801
CH$LINK: PUBCHEM
CID:91693
CH$LINK: INCHIKEY
WKBPZYKAUNRMKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82796
CH$LINK: COMPTOX
DTXSID8042260
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-05fr-6900000000-e83985e99b6f2e6b12d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.74
65.0385 C5H5+ 1 65.0386 -0.72
70.0399 C2H4N3+ 1 70.04 -0.91
72.9838 C3H2Cl+ 1 72.984 -1.7
74.9995 C3H4Cl+ 1 74.9996 -0.86
75.0228 C6H3+ 1 75.0229 -1.82
77.0385 C6H5+ 1 77.0386 -1.38
89.0385 C7H5+ 1 89.0386 -0.86
91.0541 C7H7+ 1 91.0542 -0.95
96.9839 C5H2Cl+ 1 96.984 -0.66
98.9995 C5H4Cl+ 1 98.9996 -0.55
101.0385 C8H5+ 1 101.0386 -0.66
102.0464 C8H6+ 1 102.0464 -0.41
103.0541 C8H7+ 1 103.0542 -0.84
119.0491 C5H10ClN+ 1 119.0496 -4.19
122.9995 C7H4Cl+ 1 122.9996 -0.6
124.0074 C7H5Cl+ 1 124.0074 -0.16
129.0446 C8H5N2+ 1 129.0447 -0.73
132.9606 C5H3Cl2+ 1 132.9606 -0.54
137.0152 C8H6Cl+ 1 137.0153 -0.25
138.023 C8H7Cl+ 1 138.0231 -0.43
158.9762 C7H5Cl2+ 1 158.9763 -0.58
172.9918 C8H7Cl2+ 1 172.9919 -0.76
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.0229 965341.9 1
65.0385 691981.6 1
70.0399 526061856 983
72.9838 4077533.2 7
74.9995 685931.2 1
75.0228 2114453 3
77.0385 933645.7 1
89.0385 24509648 45
91.0541 1612741.9 3
96.9839 2203262.5 4
98.9995 29312130 54
101.0385 2600136.2 4
102.0464 34141428 63
103.0541 1311504.6 2
119.0491 3970917.2 7
122.9995 129052656 241
124.0074 45019596 84
129.0446 14195747 26
132.9606 17722956 33
137.0152 18094590 33
138.023 4789901 8
158.9762 534218880 999
172.9918 3846104 7
//