ACCESSION: MSBNK-Eawag-EQ370509
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-00di-9000000000-feea40cdea2d7fcc3eb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 0
57.0335 C3H5O+ 1 57.0335 0.86
59.0492 C3H7O+ 1 59.0491 0.32
61.0073 C5H+ 1 61.0073 0.22
62.0151 C5H2+ 1 62.0151 0.46
63.023 C5H3+ 1 63.0229 0.53
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.43
70.04 C2H4N3+ 1 70.04 0.23
72.984 C3H2Cl+ 1 72.984 0.08
74.0151 C6H2+ 1 74.0151 -0.56
74.9996 C3H4Cl+ 1 74.9996 -0.06
75.0229 C6H3+ 1 75.0229 -0.35
76.0308 C6H4+ 1 76.0308 0.77
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.11
81.0333 C5H5O+ 1 81.0335 -1.99
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.59
95.0492 C6H7O+ 2 95.0491 0.41
96.984 C5H2Cl+ 1 96.984 0.27
98.9997 C5H4Cl+ 1 98.9996 0.56
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 -0.26
105.0448 C6H5N2+ 1 105.0447 0.43
115.0543 C9H7+ 1 115.0542 0.72
125.0153 C7H6Cl+ 1 125.0153 0.69
127.0541 C10H7+ 1 127.0542 -0.92
128.0621 C10H8+ 1 128.0621 0.22
129.0701 C10H9+ 1 129.0699 2.04
141.0699 C11H9+ 1 141.0699 0.24
155.0603 C10H7N2+ 1 155.0604 -0.67
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0152 173410 18
51.023 435777.7 47
53.0022 133691.8 14
53.0386 87923.9 9
53.9974 31111.1 3
57.0335 30857.3 3
59.0492 46216.6 5
61.0073 71418.4 7
62.0151 327851.1 35
63.023 1928044.4 210
64.0308 148333.4 16
65.0386 319150.3 34
66.0464 33822.6 3
70.04 9150681 999
72.984 1317040.2 143
74.0151 125745.6 13
74.9996 167790.1 18
75.0229 409219.7 44
76.0308 87235.4 9
77.0386 121127 13
78.0464 109471.4 11
81.0333 9983.2 1
89.0386 2615983.8 285
90.0465 495013.9 54
91.0543 124383.1 13
95.0492 284225.6 31
96.984 49038.8 5
98.9997 951465.9 103
102.0464 162894 17
103.0542 88992.9 9
105.0448 145994.7 15
115.0543 348283.2 38
125.0153 209574.9 22
127.0541 29319.8 3
128.0621 141089.9 15
129.0701 15157.8 1
141.0699 43545.8 4
155.0603 35106.2 3
//
