ACCESSION: MSBNK-Eawag-EQ370507
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-00di-9100000000-b238e259a8cd0bb79eb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 0.07
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.01
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 1.11
59.0492 C3H7O+ 1 59.0491 0.49
63.023 C5H3+ 1 63.0229 0.37
65.0386 C5H5+ 1 65.0386 0.21
66.0465 C5H6+ 1 66.0464 1.19
69.0699 C5H9+ 1 69.0699 0.63
70.04 C2H4N3+ 1 70.04 -0.05
72.9839 C3H2Cl+ 1 72.984 -0.06
74.9995 C3H4Cl+ 1 74.9996 -1.39
75.0229 C6H3+ 1 75.0229 -0.22
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 -0.28
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.7
95.0492 C6H7O+ 2 95.0491 0.41
98.9996 C5H4Cl+ 1 98.9996 0.36
101.0385 C8H5+ 1 101.0386 -0.46
102.0465 C8H6+ 1 102.0464 0.67
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.21
105.0448 C6H5N2+ 1 105.0447 0.53
115.0543 C9H7+ 1 115.0542 0.55
116.0622 C9H8+ 1 116.0621 1.36
119.0492 C8H7O+ 2 119.0491 0.49
125.0154 C7H6Cl+ 1 125.0153 0.93
128.0621 C10H8+ 1 128.0621 0.38
129.0447 C8H5N2+ 1 129.0447 -0.19
129.0699 C10H9+ 1 129.0699 0.26
130.0779 C10H10+ 1 130.0777 1.91
141.07 C11H9+ 1 141.0699 0.8
142.0778 C11H10+ 1 142.0777 0.83
155.0605 C10H7N2+ 1 155.0604 0.81
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 31518.3 1
51.0229 57235.9 2
53.0023 68806.9 2
53.0386 130472.4 4
55.0542 34119.4 1
57.0699 120881.7 4
59.0492 203927.9 7
63.023 394645.8 14
65.0386 205652.6 7
66.0465 45101.8 1
69.0699 178968.4 6
70.04 27862956 999
72.9839 211053.9 7
74.9995 75332.5 2
75.0229 153133.6 5
77.0385 170044.9 6
78.0464 54393.4 1
89.0386 2546181.8 91
90.0465 903074.1 32
91.0543 217112.1 7
95.0492 427670.1 15
98.9996 1429913.1 51
101.0385 45076.6 1
102.0465 315953.9 11
103.0542 311420.9 11
104.062 85168.7 3
105.0448 284903.3 10
115.0543 419802 15
116.0622 89041.3 3
119.0492 42162.5 1
125.0154 3614926.2 129
128.0621 233283.1 8
129.0447 130233.6 4
129.0699 344161.3 12
130.0779 75114.5 2
141.07 48640.5 1
142.0778 41120.4 1
155.0605 38145.6 1
//
