ACCESSION: MSBNK-Eawag-EQ370504
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-9100000000-2f4f74098d974541cec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.67
57.0699 C4H9+ 1 57.0699 0.41
59.0492 C3H7O+ 1 59.0491 0.49
69.0699 C5H9+ 1 69.0699 0.63
70.04 C2H4N3+ 1 70.04 -0.34
71.0855 C5H11+ 1 71.0855 -0.24
83.0855 C6H11+ 1 83.0855 -0.08
87.0805 C5H11O+ 1 87.0804 0.44
91.0542 C7H7+ 1 91.0542 -0.07
103.0542 C8H7+ 1 103.0542 -0.06
113.0152 C6H6Cl+ 1 113.0153 -0.3
113.0961 C7H13O+ 1 113.0961 0.34
115.0542 C9H7+ 1 115.0542 -0.06
116.0621 C9H8+ 1 116.0621 0.16
119.0491 C8H7O+ 2 119.0491 -0.35
125.0153 C7H6Cl+ 1 125.0153 0.61
129.0699 C10H9+ 1 129.0699 0.41
130.0778 C10H10+ 1 130.0777 0.45
137.0153 C8H6Cl+ 1 137.0153 0.48
139.0309 C8H8Cl+ 1 139.0309 0.33
141.0102 C7H6ClO+ 1 141.0102 0.01
151.031 C9H8Cl+ 1 151.0309 0.5
155.0259 C8H8ClO+ 1 155.0258 0.59
165.0466 C10H10Cl+ 1 165.0466 0.58
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0542 72189.5 1
57.0699 1262577.4 24
59.0492 467662.8 8
69.0699 1363107.9 26
70.04 51979816 999
71.0855 127408.9 2
83.0855 113008.8 2
87.0805 1070065.2 20
91.0542 170107.5 3
103.0542 440070.3 8
113.0152 224001.2 4
113.0961 103955.1 1
115.0542 52400.1 1
116.0621 62128.5 1
119.0491 88359.1 1
125.0153 6218389.5 119
129.0699 189944.5 3
130.0778 518519.4 9
137.0153 301062.3 5
139.0309 1071779.5 20
141.0102 182897.7 3
151.031 268338.8 5
155.0259 97687.3 1
165.0466 1136326 21
//
