ACCESSION: MSBNK-LCSB-LU091103
RECORD_TITLE: Ipconazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 911
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10152
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10150
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ipconazole
CH$NAME: 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24ClN3O
CH$EXACT_MASS: 333.1608
CH$SMILES: CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
CH$LINK: CAS
125225-28-7
CH$LINK: CHEBI
81770
CH$LINK: KEGG
C18471
CH$LINK: PUBCHEM
CID:86211
CH$LINK: INCHIKEY
QTYCMDBMOLSEAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77765
AC$INSTRUMENT: Q Exactive 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 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.299 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21505618.89062
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-9100000000-e6373b37c81e83224dbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.36
59.049 C3H7O+ 2 59.0491 -1.74
67.0542 C5H7+ 1 67.0542 -0.76
69.0698 C5H9+ 1 69.0699 -1.83
70.0399 C2H4N3+ 1 70.04 -0.85
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 0.88
83.0854 C6H11+ 1 83.0855 -1.13
95.0854 C7H11+ 1 95.0855 -0.87
109.1012 C8H13+ 1 109.1012 0.19
121.1012 C9H13+ 1 121.1012 0.24
125.0153 C7H6Cl+ 2 125.0153 0.09
139.0309 C8H8Cl+ 2 139.0309 -0.01
151.031 C9H8Cl+ 2 151.0309 0.39
163.0308 C10H8Cl+ 2 163.0309 -0.37
165.0464 C10H10Cl+ 2 165.0466 -0.79
177.0465 C11H10Cl+ 2 177.0466 -0.37
191.0621 C12H12Cl+ 2 191.0622 -0.48
334.1683 C18H25ClN3O+ 1 334.1681 0.69
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0543 28674.4 1
59.049 25304.2 1
67.0542 61215.6 4
69.0698 29370.9 1
70.0399 15264843 999
79.0542 17379.2 1
81.0699 45973.6 3
83.0854 24514.2 1
95.0854 66197 4
109.1012 161999.1 10
121.1012 23922.9 1
125.0153 1096830.4 71
139.0309 47997.9 3
151.031 101856 6
163.0308 118150.5 7
165.0464 38610.8 2
177.0465 85819.6 5
191.0621 115255 7
334.1683 24105.9 1
//
