ACCESSION: MSBNK-Eawag-EQ370506
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-00di-9200000000-eba569c486fcc37fc8e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
55.0543 C4H7+ 1 55.0542 1.15
57.0699 C4H9+ 1 57.0699 0.41
59.0492 C3H7O+ 1 59.0491 0.49
63.0229 C5H3+ 1 63.0229 -0.74
67.0542 C5H7+ 1 67.0542 0.2
69.0699 C5H9+ 1 69.0699 0.63
70.04 C2H4N3+ 1 70.04 -0.19
77.0385 C6H5+ 1 77.0386 -1.12
87.0805 C5H11O+ 1 87.0804 0.44
89.0386 C7H5+ 1 89.0386 -0.07
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 0.15
95.0492 C6H7O+ 2 95.0491 0.2
98.9997 C5H4Cl+ 1 98.9996 0.46
102.0464 C8H6+ 1 102.0464 0.18
103.0542 C8H7+ 1 103.0542 0.13
104.0621 C8H8+ 1 104.0621 0.08
105.0448 C6H5N2+ 1 105.0447 1
113.0153 C6H6Cl+ 1 113.0153 0.05
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.76
125.0153 C7H6Cl+ 1 125.0153 0.69
128.062 C10H8+ 1 128.0621 -0.48
129.0448 C8H5N2+ 1 129.0447 0.51
129.0699 C10H9+ 1 129.0699 0.41
130.0778 C10H10+ 1 130.0777 0.68
137.0153 C8H6Cl+ 1 137.0153 0.48
139.031 C8H8Cl+ 1 139.0309 0.4
143.0856 C11H11+ 1 143.0855 0.51
151.0311 C9H8Cl+ 1 151.0309 1.49
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0022 74238 1
53.0386 79252.1 1
55.0543 65444 1
57.0699 493924.9 12
59.0492 446744.4 10
63.0229 55601.3 1
67.0542 55092.3 1
69.0699 729176.7 17
70.04 41024728 999
77.0385 118356.6 2
87.0805 122846.3 2
89.0386 958054.5 23
90.0465 212751.7 5
91.0542 213199.9 5
95.0492 273120.9 6
98.9997 469941 11
102.0464 279777.6 6
103.0542 886176.9 21
104.0621 81580.4 1
105.0448 159400.8 3
113.0153 113315.2 2
115.0543 252675.6 6
116.0621 187407.3 4
125.0153 7168954.5 174
128.062 146588.2 3
129.0448 125781.2 3
129.0699 348911.2 8
130.0778 529592.4 12
137.0153 195198.2 4
139.031 164608.3 4
143.0856 41655.6 1
151.0311 50928.3 1
//
