ACCESSION: MSBNK-LCSB-LU091105
RECORD_TITLE: Ipconazole; LC-ESI-QFT; MS2; CE: 75; 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 10110
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10108
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 19128160.5
MS$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$SPLASH: splash10-00di-9100000000-f8ff7fc27ba7b2ed2d39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.01
59.0492 C3H7O+ 2 59.0491 0.32
67.0542 C5H7+ 1 67.0542 -0.76
69.0698 C5H9+ 1 69.0699 -1.39
70.0399 C2H4N3+ 1 70.04 -0.74
79.0541 C6H7+ 1 79.0542 -1.24
81.0699 C6H9+ 1 81.0699 0.69
89.0386 C7H5+ 1 89.0386 -0.22
91.0543 C7H7+ 1 91.0542 1.25
93.0699 C7H9+ 1 93.0699 0.37
95.0855 C7H11+ 1 95.0855 -0.55
98.9996 C5H4Cl+ 1 98.9996 -0.13
103.0542 C8H7+ 1 103.0542 -0.04
109.1011 C8H13+ 1 109.1012 -0.51
115.0542 C9H7+ 1 115.0542 0.17
116.062 C9H8+ 1 116.0621 -0.19
125.0153 C7H6Cl+ 2 125.0153 0.15
128.062 C10H8+ 1 128.0621 -0.07
129.0701 C10H9+ 1 129.0699 1.61
130.0778 C10H10+ 1 130.0777 1.04
139.0308 C8H8Cl+ 2 139.0309 -0.45
141.0698 C11H9+ 1 141.0699 -0.45
142.0778 C11H10+ 1 142.0777 0.43
145.0648 C10H9O+ 3 145.0648 0.32
149.0152 C9H6Cl+ 2 149.0153 -0.56
151.0309 C9H8Cl+ 2 151.0309 0.19
155.0606 C10H7N2+ 2 155.0604 1.23
156.0935 C12H12+ 1 156.0934 1.01
163.031 C10H8Cl+ 2 163.0309 0.38
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0543 35592 3
59.0492 25349 2
67.0542 95469.7 8
69.0698 20354.7 1
70.0399 11640693 999
79.0541 33760.1 2
81.0699 51611.7 4
89.0386 70203.8 6
91.0543 13234 1
93.0699 18964.7 1
95.0855 35561.4 3
98.9996 32698.4 2
103.0542 22833.5 1
109.1011 24345.1 2
115.0542 42476.9 3
116.062 66812.3 5
125.0153 1671503 143
128.062 66138.9 5
129.0701 17200.7 1
130.0778 25458.8 2
139.0308 16288.4 1
141.0698 27696.8 2
142.0778 41099.5 3
145.0648 13998.6 1
149.0152 22351 1
151.0309 41302.3 3
155.0606 18646.3 1
156.0935 19032.3 1
163.031 36865 3
//
