ACCESSION: MSBNK-Eawag-EQ370508
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3705
CH$NAME: Paclobutrazole
CH$NAME: Paclobutrazol
CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20ClN3O
CH$EXACT_MASS: 293.12949
CH$SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
CH$IUPAC: InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3
CH$LINK: CAS
76738-62-0
CH$LINK: PUBCHEM
CID:616765
CH$LINK: INCHIKEY
RMOGWMIKYWRTKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
536024
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 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.1362
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1368
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$SPLASH: splash10-00di-9000000000-72940fe5f87367f42f87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.44
59.0492 C3H7O+ 1 59.0491 0.99
62.0152 C5H2+ 1 62.0151 1.27
63.023 C5H3+ 1 63.0229 0.53
64.0308 C5H4+ 1 64.0308 0.91
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.43
69.07 C5H9+ 1 69.0699 1.35
70.04 C2H4N3+ 1 70.04 0.23
72.984 C3H2Cl+ 1 72.984 0.22
74.0151 C6H2+ 1 74.0151 -0.16
74.9996 C3H4Cl+ 1 74.9996 -0.46
75.0229 C6H3+ 1 75.0229 -0.35
76.0308 C6H4+ 1 76.0308 0.64
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 0.24
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 0.87
91.0543 C7H7+ 1 91.0542 0.92
95.0492 C6H7O+ 2 95.0491 0.51
96.984 C5H2Cl+ 1 96.984 0.47
98.9997 C5H4Cl+ 1 98.9996 0.56
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.61
104.0621 C8H8+ 1 104.0621 0.08
105.0448 C6H5N2+ 1 105.0447 0.62
115.0543 C9H7+ 1 115.0542 0.64
116.0621 C9H8+ 1 116.0621 0.42
125.0154 C7H6Cl+ 1 125.0153 0.93
128.0622 C10H8+ 1 128.0621 0.85
129.0449 C8H5N2+ 1 129.0447 1.36
129.0699 C10H9+ 1 129.0699 0.41
141.07 C11H9+ 1 141.0699 0.59
155.0605 C10H7N2+ 1 155.0604 0.61
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0151 124300.9 6
51.023 145683.2 7
53.0022 99226.7 5
53.0386 114369.8 5
59.0492 103256.2 5
62.0152 120801.3 6
63.023 1234977 64
64.0308 66806.1 3
65.0386 389816.5 20
66.0464 74057 3
69.07 19245.3 1
70.04 19127800 999
72.984 909224.2 47
74.0151 40275.8 2
74.9996 184208.7 9
75.0229 347382.9 18
76.0308 39063.4 2
77.0385 209563.9 10
78.0464 140379.8 7
89.0386 3290393 171
90.0465 1022880.1 53
91.0543 171724.8 8
95.0492 410109.1 21
96.984 47691.7 2
98.9997 1768782.8 92
102.0465 285978.3 14
103.0543 151527.9 7
104.0621 36908.4 1
105.0448 249462.9 13
115.0543 558241.2 29
116.0621 28212.6 1
125.0154 1211769.1 63
128.0622 293654.8 15
129.0449 51697.4 2
129.0699 152139.9 7
141.07 64078 3
155.0605 64628.3 3
//
