ACCESSION: MSBNK-UFZ-WANA004311C9CFPH
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 288.114174224
CH$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$LINK: CHEMSPIDER
6096
CH$LINK: COMPTOX
DTXSID8024315
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min
MS$FOCUSED_ION: BASE_PEAK 289.1223
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14227899
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00di-9310000000-c6d853b6d2698537acf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0697 C4H9+ 1 57.0699 -3.58
70.0398 C2H4N3+ 1 70.04 -2.74
81.0698 C6H9+ 1 81.0699 -1.49
82.0651 C5H8N+ 1 82.0651 0.25
83.0477 C3H5N3+ 1 83.0478 -0.77
95.073 C6H9N+ 1 95.073 0.17
125.0152 C7H6Cl+ 1 125.0153 -0.72
139.0309 C8H8Cl+ 1 139.0309 0.04
150.0105 C8H5ClN+ 1 150.0105 0.01
151.0308 C9H8Cl+ 1 151.0309 -0.62
164.026 C9H7ClN+ 1 164.0262 -0.74
165.0339 C9H8ClN+ 1 165.034 -0.74
166.0418 C9H9ClN+ 1 166.0418 0.28
167.0858 C13H11+ 1 167.0855 1.58
168.0934 C13H12+ 1 168.0934 0.21
178.0419 C10H9ClN+ 1 178.0418 0.31
185.1201 C13H15N+ 1 185.1199 0.9
192.0573 C11H11ClN+ 1 192.0575 -0.69
193.0778 C12H14Cl+ 1 193.0779 -0.46
203.062 C13H12Cl+ 1 203.0622 -0.86
220.0887 C13H15ClN+ 1 220.0888 -0.46
289.1214 C15H18ClN4+ 1 289.1215 -0.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0697 8113.6 2
70.0398 2780653.5 999
81.0698 9050.2 3
82.0651 8062.5 2
83.0477 15688 5
95.073 8525.1 3
125.0152 724879.1 260
139.0309 6194.6 2
150.0105 8562.1 3
151.0308 215725 77
164.026 63463.7 22
165.0339 16813.8 6
166.0418 31996.1 11
167.0858 5253.4 1
168.0934 11179.8 4
178.0419 44981.4 16
185.1201 12168.6 4
192.0573 12544.5 4
193.0778 78362.8 28
203.062 48325.5 17
220.0887 174321 62
289.1214 213221.2 76
//