ACCESSION: MSBNK-Eawag-EQ370501
RECORD_TITLE: Paclobutrazole; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0006-1090000000-8e529d3d9afd1e95b5bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.1
  70.0399 C2H4N3+ 1 70.04 -0.62
  87.0803 C5H11O+ 1 87.0804 -1.16
  125.0155 C7H6Cl+ 1 125.0153 2.21
  139.0308 C8H8Cl+ 1 139.0309 -0.46
  165.0466 C10H10Cl+ 1 165.0466 0.22
  207.0937 C13H16Cl+ 1 207.0935 1.04
  294.1367 C15H21ClN3O+ 1 294.1368 -0.16
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0697 190170.5 2
  70.0399 14295316 179
  87.0803 102996.5 1
  125.0155 276516.2 3
  139.0308 147071.2 1
  165.0466 82979.8 1
  207.0937 404631.7 5
  294.1367 79386744 999
//