ACCESSION: MSBNK-Eawag-EQ310707
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00di-9600000000-682428624cd82195bf3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.63
62.015 C5H2+ 1 62.0151 -1.96
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -1.18
70.0399 C2H4N3+ 1 70.04 -0.76
72.9839 C3H2Cl+ 1 72.984 -0.88
74.015 C6H2+ 1 74.0151 -1.51
74.9995 C3H4Cl+ 1 74.9996 -0.99
75.0229 C6H3+ 1 75.0229 -1.02
76.0307 C6H4+ 1 76.0308 -0.41
77.0384 C6H5+ 1 77.0386 -1.64
82.9449 CHCl2+ 1 82.945 -0.87
87.0228 C7H3+ 1 87.0229 -0.99
88.0307 C7H4+ 1 88.0308 -0.81
89.0385 C7H5+ 1 89.0386 -0.75
91.0541 C7H7+ 1 91.0542 -1.17
95.0492 C3H10ClN+ 1 95.0496 -4.93
96.9839 C5H2Cl+ 1 96.984 -0.15
98.9996 C5H4Cl+ 1 98.9996 -0.45
100.0074 C5H5Cl+ 1 100.0074 -0.39
101.0385 C8H5+ 1 101.0386 -0.36
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 -0.55
105.0447 C6H5N2+ 1 105.0447 -0.33
106.9449 C3HCl2+ 1 106.945 -0.95
108.9607 C3H3Cl2+ 1 108.9606 0.81
119.0492 C5H10ClN+ 1 119.0496 -3.85
120.0207 C4H7ClNO+ 1 120.0211 -3.48
122.9995 C7H4Cl+ 1 122.9996 -0.6
124.0074 C7H5Cl+ 1 124.0074 -0.24
129.0446 C8H5N2+ 1 129.0447 -0.73
132.9606 C5H3Cl2+ 1 132.9606 -0.54
137.0152 C8H6Cl+ 1 137.0153 -0.69
138.0229 C8H7Cl+ 1 138.0231 -1.15
139.0056 C6H4ClN2+ 1 139.0058 -1.24
158.9762 C7H5Cl2+ 1 158.9763 -0.33
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.015 676750.6 2
62.015 2580525.8 7
63.0229 12355039 36
65.0385 1102818.9 3
70.0399 335224480 999
72.9839 44110748 131
74.015 799172.6 2
74.9995 2932160 8
75.0229 16548144 49
76.0307 1126742.9 3
77.0384 1814251.8 5
82.9449 2326426.5 6
87.0228 1672965.9 4
88.0307 6933573.5 20
89.0385 175797008 523
91.0541 1152652.2 3
95.0492 564369.2 1
96.9839 18134852 54
98.9996 80809544 240
100.0074 700459.2 2
101.0385 5059991 15
102.0464 36192788 107
103.0542 4089323 12
105.0447 368483.7 1
106.9449 1231140.9 3
108.9607 1198191.8 3
119.0492 4373224.5 13
120.0207 837076.9 2
122.9995 195386688 582
124.0074 72182648 215
129.0446 13013517 38
132.9606 39555092 117
137.0152 1932470.8 5
138.0229 1473535.9 4
139.0056 1011233.6 3
158.9762 137249632 409
//
