ACCESSION: MSBNK-Eawag-EA295703
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2957
CH$NAME: Myclobutanil
CH$NAME: MYC
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$SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
CH$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$LINK: CAS
88671-89-0
CH$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.1218
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0079-6290000000-0dcf0396842eb85bdfae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0401 C2H4N3+ 1 70.04 1.23
82.065 C5H8N+ 1 82.0651 -1.41
83.0479 C3H5N3+ 1 83.0478 1.34
108.0808 C7H10N+ 1 108.0808 0.59
125.0153 C7H6Cl+ 1 125.0153 0.69
151.031 C9H8Cl+ 1 151.0309 0.83
163.0309 C10H8Cl+ 1 163.0309 -0.09
164.0265 C9H7ClN+ 1 164.0262 1.87
165.0347 C9H8ClN+ 1 165.034 4.49
166.0422 C9H9ClN+ 1 166.0418 2.33
168.0936 C13H12+ 1 168.0934 1.36
178.0419 C10H9ClN+ 1 178.0418 0.32
185.1199 C13H15N+ 1 185.1199 0
193.0782 C12H14Cl+ 1 193.0779 1.58
194.0477 C9H9ClN3+ 1 194.048 -1.09
203.0624 C13H12Cl+ 1 203.0622 0.82
220.089 C13H15ClN+ 1 220.0888 0.94
289.1218 C15H18ClN4+ 1 289.1215 1.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
70.0401 41015395.1 833
82.065 95413.6 1
83.0479 85469.6 1
108.0808 92458.5 1
125.0153 7009833 142
151.031 1778221.3 36
163.0309 86445.7 1
164.0265 560330.9 11
165.0347 160249.9 3
166.0422 388924.8 7
168.0936 85196.8 1
178.0419 509892.8 10
185.1199 89951.9 1
193.0782 1592753.3 32
194.0477 188616.9 3
203.0624 885526.7 17
220.089 5488091.5 111
289.1218 49150301.1 999
//
