MassBank Record: MSBNK-UFZ-WANA004305070APH
ACCESSION: MSBNK-UFZ-WANA004305070APH
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 289.1224
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15709582
MS$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$SPLASH: splash10-00dr-9160000000-8061a40cbb6241d53f1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0397 C2H4N3+ 1 70.04 -3.7
125.0152 C7H6Cl+ 1 125.0153 -0.83
151.0308 C9H8Cl+ 1 151.0309 -0.76
166.0417 C9H9ClN+ 1 166.0418 -0.7
178.0415 C10H9ClN+ 1 178.0418 -1.92
193.0777 C12H14Cl+ 1 193.0779 -0.65
203.0622 C13H12Cl+ 1 203.0622 0.14
220.0887 C13H15ClN+ 1 220.0888 -0.41
289.1213 C15H18ClN4+ 1 289.1215 -0.43
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
70.0397 6807020 999
125.0152 703662.8 103
151.0308 175255.7 25
166.0417 43595.3 6
178.0415 39571.2 5
193.0777 156989.5 23
203.0622 65655.9 9
220.0887 482549.1 70
289.1213 3990651.8 585
//