ACCESSION: MSBNK-LCSB-LU091106
RECORD_TITLE: Ipconazole; LC-ESI-QFT; MS2; CE: 90; 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 10075
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10074
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 27726841.1875
MS$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$SPLASH: splash10-00di-9100000000-185119393356e291e1ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.46
59.0491 C3H7O+ 2 59.0491 -0.13
63.023 C5H3+ 1 63.0229 1.05
65.0385 C5H5+ 1 65.0386 -1.71
67.0542 C5H7+ 1 67.0542 -0.65
69.07 C5H9+ 1 69.0699 1.59
70.0399 C2H4N3+ 1 70.04 -0.85
79.0542 C6H7+ 1 79.0542 -0.47
81.0699 C6H9+ 1 81.0699 0.31
83.0492 C5H7O+ 2 83.0491 0.53
89.0386 C7H5+ 1 89.0386 -0.05
90.0464 C7H6+ 1 90.0464 0.4
91.0543 C7H7+ 1 91.0542 1.34
93.07 C7H9+ 1 93.0699 1.76
95.0491 C6H7O+ 3 95.0491 -0.22
95.0855 C7H11+ 1 95.0855 -0.07
98.9996 C5H4Cl+ 1 98.9996 -0.05
103.0541 C8H7+ 1 103.0542 -1.08
115.0542 C9H7+ 1 115.0542 -0.16
116.062 C9H8+ 1 116.0621 -0.32
125.0153 C7H6Cl+ 2 125.0153 0.15
128.062 C10H8+ 1 128.0621 -0.18
129.0697 C10H9+ 1 129.0699 -1.58
130.0777 C10H10+ 1 130.0777 -0.25
141.0699 C11H9+ 1 141.0699 -0.13
142.0777 C11H10+ 1 142.0777 0
145.0649 C10H9O+ 3 145.0648 0.43
149.0156 C9H6Cl+ 2 149.0153 2.61
151.0312 C9H8Cl+ 2 151.0309 1.8
155.0605 C10H7N2+ 2 155.0604 0.74
163.0309 C10H8Cl+ 2 163.0309 0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0543 64342.2 3
59.0491 38871.4 2
63.023 19879 1
65.0385 29804.6 1
67.0542 136991 8
69.07 26731.1 1
70.0399 16171001 999
79.0542 60700.8 3
81.0699 45634.9 2
83.0492 19990.6 1
89.0386 324561.6 20
90.0464 77246.9 4
91.0543 28800 1
93.07 18590.2 1
95.0491 29297.3 1
95.0855 18458.6 1
98.9996 150264.3 9
103.0541 48269.8 2
115.0542 100939.2 6
116.062 130154.6 8
125.0153 2458652.8 151
128.062 127250.4 7
129.0697 31088.6 1
130.0777 33091.4 2
141.0699 70651.6 4
142.0777 50369.1 3
145.0649 19230.8 1
149.0156 29447.5 1
151.0312 20729.4 1
155.0605 30237.1 1
163.0309 22266.7 1
//
