ACCESSION: MSBNK-Eawag-EA021212
RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 212

CH$NAME: Propiconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇Cl₂N₃O₂
CH$EXACT_MASS: 341.0692
CH$SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS 60207-90-1
CH$LINK: KEGG C11121
CH$LINK: PUBCHEM CID:43234
CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39402
CH$LINK: COMPTOX DTXSID8024280

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 342.0774
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-0900000000-0857700b8304e49226b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.59
  69.0699 C5H9+ 1 69.0699 -0.24
  70.04 C2H4N3+ 1 70.04 -0.34
  84.0554 C3H6N3+ 1 84.0556 -2.07
  98.9997 C5H4Cl+ 1 98.9996 1.07
  122.9995 C7H4Cl+ 1 122.9996 -0.68
  124.0075 C7H5Cl+ 1 124.0074 0.49
  139.0056 C6H4ClN2+ 2 139.0058 -1.02
  152.0022 C8H5ClO+ 2 152.0023 -1.01
  158.9763 C7H5Cl2+ 1 158.9763 0.05
  172.9555 C7H3Cl2O+ 1 172.9555 -0.38
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.23
  186.9707 C8H5Cl2O+ 2 186.9712 -2.82
  190.9663 C7H5Cl2O2+ 1 190.9661 0.88
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0541 9218.7 5
  69.0699 99216.2 54
  70.04 32619.4 17
  84.0554 4650.9 2
  98.9997 4402.1 2
  122.9995 43782.2 24
  124.0075 11994.7 6
  139.0056 11432.9 6
  152.0022 10192.7 5
  158.9763 1817956.4 999
  172.9555 274639.1 150
  172.9667 24924.9 13
  186.9707 8257.1 4
  190.9663 26120.7 14
//