ACCESSION: MSBNK-LCSB-LU070505
RECORD_TITLE: Myclobutanil; 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 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 9239
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9237
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.761 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7769049.4375
MS$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$SPLASH: splash10-00fr-9600000000-224707515f6efd0025e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.17
55.0542 C4H7+ 1 55.0542 -0.39
57.0698 C4H9+ 1 57.0699 -2
63.0229 C5H3+ 1 63.0229 0.12
66.0463 C5H6+ 1 66.0464 -1.47
67.0542 C5H7+ 1 67.0542 -0.82
70.0399 C2H4N3+ 1 70.04 -0.67
79.0541 C6H7+ 1 79.0542 -1.37
80.0495 C5H6N+ 1 80.0495 0.17
81.0699 C6H9+ 1 81.0699 0.3
82.04 C3H4N3+ 1 82.04 -0.11
82.0651 C5H8N+ 1 82.0651 -0.36
83.0478 C3H5N3+ 1 83.0478 -0.06
89.0385 C7H5+ 1 89.0386 -0.45
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.44
94.0652 C6H8N+ 1 94.0651 0.35
95.073 C6H9N+ 1 95.073 0.85
97.0648 C3H12ClN+ 2 97.0653 -4.87
98.9996 C5H4Cl+ 1 98.9996 -0.07
102.0465 C8H6+ 1 102.0464 0.63
103.0543 C8H7+ 1 103.0542 0.81
115.0542 C9H7+ 1 115.0542 0.05
116.062 C9H8+ 1 116.0621 -0.11
119.049 C5H10ClN+ 2 119.0496 -4.86
122.9996 C7H4Cl+ 1 122.9996 0.29
125.0153 C7H6Cl+ 2 125.0153 -0.02
128.0494 C9H6N+ 1 128.0495 -0.51
128.0621 C10H8+ 1 128.0621 0.18
129.0446 C8H5N2+ 1 129.0447 -1.17
129.0699 C10H9+ 1 129.0699 -0.03
130.0651 C9H8N+ 1 130.0651 0.13
130.0777 C10H10+ 1 130.0777 -0.24
131.073 C9H9N+ 1 131.073 0.04
133.0651 C6H12ClN+ 2 133.0653 -1.48
137.0152 C8H6Cl+ 2 137.0153 -0.05
139.031 C8H8Cl+ 2 139.0309 0.65
142.0778 C11H10+ 1 142.0777 0.64
143.0605 C9H7N2+ 2 143.0604 1.12
143.0729 C10H9N+ 1 143.073 -0.39
143.0857 C11H11+ 1 143.0855 1.4
146.06 C6H11ClN2+ 2 146.0605 -3.4
149.0153 C9H6Cl+ 2 149.0153 0.47
150.0105 C8H5ClN+ 2 150.0105 -0.21
151.0309 C9H8Cl+ 2 151.0309 0.09
152.0622 C12H8+ 1 152.0621 0.67
153.07 C12H9+ 1 153.0699 0.49
156.0812 C11H10N+ 1 156.0808 2.71
157.0886 C11H11N+ 1 157.0886 0.09
164.0261 C9H7ClN+ 2 164.0262 -0.3
165.0464 C10H10Cl+ 2 165.0466 -0.76
166.0421 C9H9ClN+ 2 166.0418 1.76
167.0857 C13H11+ 1 167.0855 0.98
168.0937 C13H12+ 1 168.0934 1.9
170.0965 C12H12N+ 1 170.0964 0.4
175.0311 C11H8Cl+ 2 175.0309 1
177.0338 C10H8ClN+ 2 177.034 -0.85
178.0419 C10H9ClN+ 2 178.0418 0.37
184.1122 C13H14N+ 1 184.1121 0.42
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0022 6752.3 1
55.0542 37383.8 8
57.0698 15559.7 3
63.0229 9231.2 1
66.0463 4734.6 1
67.0542 7798.8 1
70.0399 4647574.5 999
79.0541 15356 3
80.0495 10063.8 2
81.0699 23594.7 5
82.04 55507.2 11
82.0651 9564.6 2
83.0478 22619.8 4
89.0385 147455.9 31
90.0465 22060.8 4
91.0543 9881.7 2
94.0652 11252.1 2
95.073 9042.4 1
97.0648 6347.9 1
98.9996 53001.1 11
102.0465 15250.4 3
103.0543 8629.1 1
115.0542 119222.8 25
116.062 181182.7 38
119.049 5265.7 1
122.9996 5570.1 1
125.0153 2538139.8 545
128.0494 68201.2 14
128.0621 9365.3 2
129.0446 11253.6 2
129.0699 13455.9 2
130.0651 60112.6 12
130.0777 9130.2 1
131.073 17532.9 3
133.0651 6028.1 1
137.0152 50791.6 10
139.031 11006.2 2
142.0778 10242.9 2
143.0605 13769.9 2
143.0729 29465.2 6
143.0857 11419.7 2
146.06 6954.3 1
149.0153 36858.1 7
150.0105 66210.2 14
151.0309 219110.4 47
152.0622 7174.6 1
153.07 28959.6 6
156.0812 11784.8 2
157.0886 5362.9 1
164.0261 88668.4 19
165.0464 4701.8 1
166.0421 7044 1
167.0857 13453.2 2
168.0937 7915.2 1
170.0965 7926.6 1
175.0311 13816.1 2
177.0338 6099.1 1
178.0419 22032 4
184.1122 7803.9 1
//
