ACCESSION: MSBNK-LCSB-LU070502
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 30; 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 705
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9296
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9295
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Myclobutanil
CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17ClN4
CH$EXACT_MASS: 288.1142
CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
CH$LINK: CAS
1993-05-1
CH$LINK: CHEBI
83729
CH$LINK: KEGG
C18477
CH$LINK: PUBCHEM
CID:6336
CH$LINK: INCHIKEY
HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6096
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 17.761 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10195492.5
MS$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$SPLASH: splash10-00di-9110000000-c69de7eacbf2ef352f70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
70.0399 C2H4N3+ 1 70.04 -1.22
74.0963 C4H12N+ 1 74.0964 -1.13
81.07 C6H9+ 1 81.0699 1.34
82.0651 C5H8N+ 1 82.0651 -0.83
83.0478 C3H5N3+ 1 83.0478 -0.24
95.0728 C6H9N+ 1 95.073 -1.08
108.0806 C7H10N+ 1 108.0808 -1.28
125.0152 C7H6Cl+ 2 125.0153 -0.45
151.0309 C9H8Cl+ 2 151.0309 -0.31
163.0308 C10H8Cl+ 2 163.0309 -0.44
164.026 C9H7ClN+ 2 164.0262 -1.14
165.0341 C9H8ClN+ 2 165.034 0.64
166.0417 C9H9ClN+ 2 166.0418 -0.63
167.0854 C13H11+ 1 167.0855 -0.94
168.0934 C13H12+ 1 168.0934 0.08
175.031 C11H8Cl+ 2 175.0309 0.57
178.0417 C10H9ClN+ 2 178.0418 -0.41
185.12 C13H15N+ 1 185.1199 0.44
192.0573 C11H11ClN+ 2 192.0575 -1
193.0778 C12H14Cl+ 2 193.0779 -0.12
203.062 C13H12Cl+ 2 203.0622 -0.85
220.0886 C13H15ClN+ 2 220.0888 -0.62
289.1212 C15H18ClN4+ 1 289.1215 -0.97
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0542 12832.4 1
70.0399 7116579 999
74.0963 7203.5 1
81.07 11804 1
82.0651 17410.7 2
83.0478 17068.5 2
95.0728 13258.8 1
108.0806 11395.3 1
125.0152 709764.6 99
151.0309 182014.8 25
163.0308 7970 1
164.026 54567.8 7
165.0341 25200.6 3
166.0417 53993.6 7
167.0854 7822.1 1
168.0934 23672.4 3
175.031 9130.8 1
178.0417 64200.8 9
185.12 12762.4 1
192.0573 23073.3 3
193.0778 97837.2 13
203.062 81071 11
220.0886 277330.6 38
289.1212 1001101.8 140
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