ACCESSION: MSBNK-Eawag-EA295704
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-00fr-8900000000-5016b836d0416b56bfa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.51
70.04 C2H4N3+ 1 70.04 0.66
81.07 C6H9+ 1 81.0699 1.64
82.04 C3H4N3+ 1 82.04 0.08
82.065 C5H8N+ 1 82.0651 -1.17
83.0478 C3H5N3+ 1 83.0478 0.5
94.0651 C6H8N+ 1 94.0651 -0.49
95.0729 C6H9N+ 1 95.073 -0.43
108.0807 C7H10N+ 1 108.0808 -0.79
125.0153 C7H6Cl+ 1 125.0153 0.13
130.0652 C9H8N+ 1 130.0651 0.8
131.0735 C9H9N+ 1 131.073 4.42
137.0155 C8H6Cl+ 1 137.0153 1.79
139.0312 C8H8Cl+ 1 139.0309 2.05
149.0159 C9H6Cl+ 1 149.0153 4.13
150.0106 C8H5ClN+ 1 150.0105 0.64
151.031 C9H8Cl+ 1 151.0309 0.57
163.0309 C10H8Cl+ 1 163.0309 0.1
164.0262 C9H7ClN+ 1 164.0262 0.35
165.0342 C9H8ClN+ 1 165.034 1.52
166.0418 C9H9ClN+ 1 166.0418 0.04
167.0857 C13H11+ 1 167.0855 1.28
168.0933 C13H12+ 1 168.0934 -0.07
175.0314 C11H8Cl+ 1 175.0309 2.77
177.0466 C11H10Cl+ 1 177.0466 0.03
178.0419 C10H9ClN+ 1 178.0418 0.37
184.1126 C13H14N+ 1 184.1121 2.74
185.1201 C13H15N+ 1 185.1199 1.08
191.0505 C11H10ClN+ 1 191.0496 4.72
192.0577 C11H11ClN+ 1 192.0575 1.49
193.078 C12H14Cl+ 1 193.0779 0.91
203.062 C13H12Cl+ 1 203.0622 -0.86
220.089 C13H15ClN+ 1 220.0888 0.89
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0543 71677.7 1
70.04 42323790.3 999
81.07 230003.5 5
82.04 127491.2 3
82.065 239162.5 5
83.0478 314027.6 7
94.0651 70884.3 1
95.0729 244546 5
108.0807 253835.4 5
125.0153 26763305.8 631
130.0652 156758.5 3
131.0735 62259.5 1
137.0155 70004.2 1
139.0312 262891.5 6
149.0159 140437.7 3
150.0106 397002.1 9
151.031 6863164.3 161
163.0309 213159 5
164.0262 2439458.7 57
165.0342 597334.6 14
166.0418 968608.7 22
167.0857 180711.5 4
168.0933 427229.6 10
175.0314 205917.3 4
177.0466 82008.7 1
178.0419 1379861.9 32
184.1126 142181.8 3
185.1201 306123.2 7
191.0505 165482.3 3
192.0577 446300.8 10
193.078 1234823.7 29
203.062 914181.5 21
220.089 2013501.6 47
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