ACCESSION: MSBNK-Eawag-EQ370505
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9200000000-30fd9d19a134a0a008f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.58
59.0492 C3H7O+ 1 59.0491 0.49
69.0699 C5H9+ 1 69.0699 0.77
70.04 C2H4N3+ 1 70.04 -0.19
71.0855 C5H11+ 1 71.0855 -0.24
77.0385 C6H5+ 1 77.0386 -0.99
87.0805 C5H11O+ 1 87.0804 0.56
89.0386 C7H5+ 1 89.0386 -0.19
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.37
95.0491 C6H7O+ 1 95.0491 0.09
98.9997 C5H4Cl+ 1 98.9996 0.46
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 0.03
105.0449 C6H5N2+ 1 105.0447 1.29
113.0153 C6H6Cl+ 1 113.0153 0.32
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.59
125.0153 C7H6Cl+ 1 125.0153 0.69
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 -0.21
130.0778 C10H10+ 1 130.0777 0.52
137.0154 C8H6Cl+ 1 137.0153 0.77
139.031 C8H8Cl+ 1 139.0309 0.4
141.0103 C7H6ClO+ 1 141.0102 0.65
151.031 C9H8Cl+ 1 151.0309 0.63
164.0707 C6H13ClN2O+ 1 164.0711 -2.39
165.0467 C10H10Cl+ 1 165.0466 0.82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0022 52697.9 1
55.0543 115827.5 2
57.0699 823039.4 17
59.0492 465388.6 9
69.0699 1256167.1 25
70.04 48276776 999
71.0855 50896.2 1
77.0385 58511.4 1
87.0805 383009.7 7
89.0386 359655.8 7
90.0465 49771.7 1
91.0543 215246.2 4
95.0491 173364.1 3
98.9997 113906.4 2
102.0464 150926 3
103.0542 949052 19
105.0449 86589.9 1
113.0153 185890.8 3
115.0543 115169.7 2
116.0621 174785.7 3
125.0153 7837961 162
128.0621 68904.3 1
129.0699 317410.2 6
130.0778 686499.1 14
137.0154 302165.4 6
139.031 493326.2 10
141.0103 82245.7 1
151.031 105843.2 2
164.0707 49319.4 1
165.0467 351345.7 7
//
