ACCESSION: MSBNK-Eawag-EQ310708
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00dr-9200000000-57db4ce180cea8a6ba66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 -0.02
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.26
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 -0.25
70.0399 C2H4N3+ 1 70.04 -0.48
72.9839 C3H2Cl+ 1 72.984 -0.74
74.015 C6H2+ 1 74.0151 -0.83
74.9995 C3H4Cl+ 1 74.9996 -0.99
75.0229 C6H3+ 1 75.0229 -0.89
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
79.0178 C5H3O+ 1 79.0178 -0.52
82.9449 CHCl2+ 1 82.945 -0.75
84.984 C4H2Cl+ 1 84.984 0.19
86.015 C7H2+ 1 86.0151 -1.06
87.0229 C7H3+ 1 87.0229 0.27
88.0307 C7H4+ 1 88.0308 -0.13
89.0385 C7H5+ 1 89.0386 -0.64
91.0542 C7H7+ 1 91.0542 -0.84
95.0492 C3H10ClN+ 1 95.0496 -4.93
96.984 C5H2Cl+ 1 96.984 0.06
98.9996 C5H4Cl+ 1 98.9996 -0.35
101.0385 C8H5+ 1 101.0386 -0.76
102.0464 C8H6+ 1 102.0464 -0.21
103.0541 C8H7+ 1 103.0542 -0.84
105.0448 C6H5N2+ 1 105.0447 0.34
106.9449 C3HCl2+ 1 106.945 -0.39
108.9606 C3H3Cl2+ 1 108.9606 -0.02
115.0543 C9H7+ 1 115.0542 0.9
119.0491 C5H10ClN+ 1 119.0496 -4.1
120.0205 C4H7ClNO+ 1 120.0211 -4.48
122.9996 C7H4Cl+ 1 122.9996 -0.36
124.0074 C7H5Cl+ 1 124.0074 0.09
129.0446 C8H5N2+ 1 129.0447 -0.58
132.9606 C5H3Cl2+ 1 132.9606 -0.31
158.9763 C7H5Cl2+ 1 158.9763 -0.08
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0151 1669848.1 6
51.0229 699403.8 2
53.0022 760998 2
61.0072 2056175.5 7
62.0151 15303796 56
63.0229 45795980 168
64.0308 656600.9 2
65.0386 636672.3 2
70.0399 176614864 651
72.9839 117642928 433
74.015 3784443.5 13
74.9995 2956719.8 10
75.0229 34440948 127
76.0307 5572804.5 20
77.0385 1151146.5 4
79.0178 829030.3 3
82.9449 9824324 36
84.984 541405.6 1
86.015 1005921.1 3
87.0229 4546747 16
88.0307 16301696 60
89.0385 270879616 999
91.0542 319411.1 1
95.0492 1552533.9 5
96.984 38620860 142
98.9996 62505392 230
101.0385 2210044.5 8
102.0464 26364118 97
103.0541 4214759.5 15
105.0448 881716.7 3
106.9449 2874616.8 10
108.9606 1228895.8 4
115.0543 285738.3 1
119.0491 1771715.8 6
120.0205 2039768.2 7
122.9996 86036056 317
124.0074 22139162 81
129.0446 3788347.2 13
132.9606 22859526 84
158.9763 12832362 47
//
