ACCESSION: MSBNK-CASMI_2016-SM841502
RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8415
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$EXACT_MASS: 341.06978
CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
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$LINK: CHEBI
8489
CH$LINK: KEGG
C11121
CH$LINK: PUBCHEM
CID:43234
CH$LINK: INCHIKEY
STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
39402
CH$LINK: COMPTOX
DTXSID8024280
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.414 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.11
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
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 2.3.1
PK$SPLASH: splash10-052f-3809000000-facac1dc985ef973d23d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 2 53.0022 4.22
53.9976 C2NO+ 1 53.9974 3.54
67.0543 C5H7+ 1 67.0542 1.41
69.0699 C5H9+ 1 69.0699 0.95
70.04 C2H4N3+ 1 70.04 0.81
87.0804 C5H11O+ 1 87.0804 -0.21
122.9997 C7H4Cl+ 1 122.9996 0.76
158.9763 C7H5Cl2+ 1 158.9763 -0.05
169.005 C8H6ClO2+ 2 169.0051 -0.67
172.9556 C7H3Cl2O+ 1 172.9555 0.03
172.9921 C8H7Cl2+ 1 172.9919 0.68
186.9712 C8H5Cl2O+ 1 186.9712 0.04
190.966 C7H5Cl2O2+ 1 190.9661 -0.48
204.9818 C8H7Cl2O2+ 1 204.9818 0.13
220.0271 C10H7ClN3O+ 2 220.0272 -0.75
256.0038 C10H8Cl2N3O+ 2 256.0039 -0.26
259.0287 C12H13Cl2O2+ 1 259.0287 -0.02
273.0444 C13H15Cl2O2+ 1 273.0444 0.26
342.0772 C15H18Cl2N3O2+ 1 342.0771 0.33
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0024 363957.3 3
53.9976 114744.3 1
67.0543 1090423.5 11
69.0699 33716832 362
70.04 3818067 41
87.0804 389604.1 4
122.9997 162992.6 1
158.9763 76131904 819
169.005 122766.1 1
172.9556 2212636 23
172.9921 486595.1 5
186.9712 4153530.8 44
190.966 1245482 13
204.9818 3733486.2 40
220.0271 116449.7 1
256.0038 275834.7 2
259.0287 1103031.5 11
273.0444 771486.9 8
342.0772 92810136 999
//
