ACCESSION: MSBNK-Eawag-EA295705
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00b9-5900000000-20f997996cac2969c043
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.24
57.0699 C4H9+ 1 57.0699 0.93
70.04 C2H4N3+ 1 70.04 0.95
81.0698 C6H9+ 1 81.0699 -1.07
82.0401 C3H4N3+ 1 82.04 1.66
82.0653 C5H8N+ 1 82.0651 1.88
83.0478 C3H5N3+ 1 83.0478 -0.34
89.0385 C7H5+ 1 89.0386 -0.52
94.0653 C6H8N+ 1 94.0651 1.96
95.0731 C6H9N+ 1 95.073 1.99
108.0808 C7H10N+ 1 108.0808 -0.15
115.0542 C9H7+ 1 115.0542 0.12
116.0622 C9H8+ 1 116.0621 1.62
125.0153 C7H6Cl+ 1 125.0153 0.45
128.0495 C9H6N+ 1 128.0495 0.5
130.0652 C9H8N+ 1 130.0651 0.57
131.0733 C9H9N+ 1 131.073 2.82
137.0155 C8H6Cl+ 1 137.0153 1.65
139.031 C8H8Cl+ 1 139.0309 1.05
142.0783 C11H10+ 1 142.0777 3.93
143.0725 C10H9N+ 1 143.073 -3.15
149.0152 C9H6Cl+ 1 149.0153 -0.36
150.0106 C8H5ClN+ 1 150.0105 0.64
151.031 C9H8Cl+ 1 151.0309 0.63
153.0692 C12H9+ 1 153.0699 -4.36
157.1018 C12H13+ 1 157.1012 3.9
163.0169 C10HN3+ 1 163.0165 2.65
163.0314 C10H8Cl+ 1 163.0309 2.98
164.0263 C9H7ClN+ 1 164.0262 1.02
165.0344 C9H8ClN+ 1 165.034 2.55
165.0459 C10H10Cl+ 1 165.0466 -4.03
166.0417 C9H9ClN+ 1 166.0418 -0.44
167.0849 C13H11+ 1 167.0855 -3.87
168.0933 C13H12+ 1 168.0934 -0.07
170.0965 C12H12N+ 1 170.0964 0.55
175.0312 C11H8Cl+ 1 175.0309 1.75
178.0418 C10H9ClN+ 1 178.0418 -0.02
184.1119 C13H14N+ 1 184.1121 -1.06
191.0503 C11H10ClN+ 1 191.0496 3.62
192.0579 C11H11ClN+ 1 192.0575 2.48
203.0627 C13H12Cl+ 1 203.0622 2.54
220.0895 C13H15ClN+ 1 220.0888 3.39
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
55.0545 73182.9 1
57.0699 120677.6 3
70.04 33683782.2 886
81.0698 250477.4 6
82.0401 282725.4 7
82.0653 183022.4 4
83.0478 401729.8 10
89.0385 76583.9 2
94.0653 80072.6 2
95.0731 248240.5 6
108.0808 97839.1 2
115.0542 406049.1 10
116.0622 398574.6 10
125.0153 37958565.7 999
128.0495 192548.3 5
130.0652 457816.7 12
131.0733 127123.2 3
137.0155 248278.5 6
139.031 289100.3 7
142.0783 83053.1 2
143.0725 149713.7 3
149.0152 389779.2 10
150.0106 934185.8 24
151.031 7840373.2 206
153.0692 135409.1 3
157.1018 74191.3 1
163.0169 81672.1 2
163.0314 105839 2
164.0263 3330092.6 87
165.0344 489101.4 12
165.0459 180997.8 4
166.0417 457054.8 12
167.0849 123261.8 3
168.0933 545733.8 14
170.0965 66627.4 1
175.0312 345225 9
178.0418 1024199.9 26
184.1119 118458.7 3
191.0503 138917.9 3
192.0579 140722.6 3
203.0627 178482.3 4
220.0895 178782.1 4
//
