ACCESSION: MSBNK-LCSB-LU070506
RECORD_TITLE: Myclobutanil; 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 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 9204
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9201
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.761 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8191478.875
MS$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$SPLASH: splash10-00fr-9500000000-508453d0109522201991
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.6
53.0386 C4H5+ 1 53.0386 0.72
55.0542 C4H7+ 1 55.0542 -0.39
57.0699 C4H9+ 1 57.0699 -0.13
63.0229 C5H3+ 1 63.0229 -0.97
65.0385 C5H5+ 1 65.0386 -1.31
66.0464 C5H6+ 1 66.0464 0.15
67.0416 C4H5N+ 1 67.0417 -0.32
70.0399 C2H4N3+ 1 70.04 -0.67
72.984 C3H2Cl+ 1 72.984 0.29
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 -0.02
81.0699 C6H9+ 1 81.0699 0.77
82.04 C3H4N3+ 1 82.04 -0.2
82.0651 C5H8N+ 1 82.0651 -0.08
83.0478 C3H5N3+ 1 83.0478 -0.06
89.0386 C7H5+ 1 89.0386 -0.28
90.0464 C7H6+ 1 90.0464 -0.34
91.0543 C7H7+ 1 91.0542 1.11
93.0573 C6H7N+ 1 93.0573 0.25
94.0652 C6H8N+ 1 94.0651 0.35
95.0492 C3H10ClN+ 2 95.0496 -4.78
98.9996 C5H4Cl+ 1 98.9996 -0.22
102.0464 C8H6+ 1 102.0464 0.11
103.0542 C8H7+ 1 103.0542 -0.67
115.0542 C9H7+ 1 115.0542 0.12
116.062 C9H8+ 1 116.0621 -0.05
119.0491 C5H10ClN+ 2 119.0496 -4.73
122.9995 C7H4Cl+ 1 122.9996 -0.64
125.0153 C7H6Cl+ 2 125.0153 -0.02
128.0495 C9H6N+ 1 128.0495 -0.15
128.0619 C10H8+ 1 128.0621 -1.48
129.0447 C8H5N2+ 2 129.0447 0.13
129.0697 C10H9+ 1 129.0699 -1.68
130.0651 C9H8N+ 1 130.0651 0.01
131.0731 C9H9N+ 1 131.073 1.08
133.0648 C6H12ClN+ 2 133.0653 -3.77
137.0153 C8H6Cl+ 2 137.0153 0.62
139.0308 C8H8Cl+ 2 139.0309 -1
141.07 C11H9+ 1 141.0699 0.84
142.0777 C11H10+ 1 142.0777 -0.11
143.0606 C9H7N2+ 2 143.0604 1.76
143.0728 C10H9N+ 1 143.073 -1.14
143.0856 C11H11+ 1 143.0855 0.66
146.0601 C6H11ClN2+ 2 146.0605 -3.08
149.0152 C9H6Cl+ 2 149.0153 -0.15
150.0105 C8H5ClN+ 2 150.0105 -0.31
151.0309 C9H8Cl+ 2 151.0309 -0.01
152.0621 C12H8+ 1 152.0621 0.27
153.0699 C12H9+ 1 153.0699 0.09
156.081 C11H10N+ 1 156.0808 1.54
164.0261 C9H7ClN+ 2 164.0262 -0.4
167.0854 C13H11+ 1 167.0855 -0.57
168.0208 C6H5ClN4+ 1 168.0197 6.55
175.0309 C11H8Cl+ 2 175.0309 -0.04
178.0414 C10H9ClN+ 2 178.0418 -2.38
184.1123 C13H14N+ 1 184.1121 1.08
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0022 7763.9 1
53.0386 4966.2 1
55.0542 36311.8 9
57.0699 8485.3 2
63.0229 19952.5 5
65.0385 13008.8 3
66.0464 13236.4 3
67.0416 5776.9 1
70.0399 3943102.8 999
72.984 13239.9 3
79.0542 19211.3 4
80.0495 12414.1 3
81.0699 13391.2 3
82.04 71928.6 18
82.0651 4669.7 1
83.0478 11749.1 2
89.0386 392464.8 99
90.0464 73182.4 18
91.0543 18120.7 4
93.0573 4215.2 1
94.0652 10738.8 2
95.0492 10913.3 2
98.9996 177443.8 44
102.0464 42621 10
103.0542 15711.1 3
115.0542 156430.4 39
116.062 239374.1 60
119.0491 9830.4 2
122.9995 19368 4
125.0153 2152135 545
128.0495 70077.4 17
128.0619 15759 3
129.0447 30505.6 7
129.0697 17467.3 4
130.0651 67219.7 17
131.0731 11092.6 2
133.0648 9768.3 2
137.0153 44849.1 11
139.0308 4342.7 1
141.07 6074.3 1
142.0777 6435.5 1
143.0606 11592.6 2
143.0728 27657.4 7
143.0856 8667.3 2
146.0601 9384.1 2
149.0152 35541.8 9
150.0105 53360 13
151.0309 67222.5 17
152.0621 10579.5 2
153.0699 25535.4 6
156.081 11843.4 3
164.0261 37270.7 9
167.0854 9078.2 2
168.0208 4803.3 1
175.0309 8257.9 2
178.0414 5570.6 1
184.1123 5601.5 1
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