ACCESSION: MSBNK-Eawag-EA295710
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-00fr-9800000000-18c2f87ad27c2117660b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.66
81.0699 C6H9+ 1 81.0699 0.04
82.04 C3H4N3+ 1 82.04 -0.29
82.0651 C5H8N+ 1 82.0651 -0.43
83.0477 C3H5N3+ 1 83.0478 -1.07
95.0729 C6H9N+ 1 95.073 -0.43
108.0807 C7H10N+ 1 108.0808 -0.52
115.0543 C9H7+ 1 115.0542 0.46
125.0153 C7H6Cl+ 1 125.0153 0.13
130.0651 C9H8N+ 1 130.0651 0.11
139.0306 C8H8Cl+ 1 139.0309 -2.05
143.0733 C10H9N+ 1 143.073 2.23
149.0153 C9H6Cl+ 1 149.0153 -0.03
150.0105 C8H5ClN+ 1 150.0105 0.18
151.0309 C9H8Cl+ 1 151.0309 -0.03
158.1091 C12H14+ 1 158.109 0.94
163.0186 C9H6ClN+ 1 163.0183 1.79
163.031 C10H8Cl+ 1 163.0309 0.83
164.0262 C9H7ClN+ 1 164.0262 0.04
165.0339 C9H8ClN+ 1 165.034 -0.29
165.0465 C10H10Cl+ 1 165.0466 -0.15
166.0419 C9H9ClN+ 1 166.0418 0.34
167.0855 C13H11+ 1 167.0855 0.02
168.0934 C13H12+ 1 168.0934 0.58
170.0967 C12H12N+ 1 170.0964 1.38
175.0309 C11H8Cl+ 1 175.0309 -0.14
177.0467 C11H10Cl+ 1 177.0466 0.94
178.0418 C10H9ClN+ 1 178.0418 -0.13
184.1117 C13H14N+ 1 184.1121 -2.2
185.1199 C13H15N+ 1 185.1199 0.27
191.0497 C11H10ClN+ 1 191.0496 0.27
191.0622 C12H12Cl+ 1 191.0622 0.08
192.0575 C11H11ClN+ 1 192.0575 0.29
193.0779 C12H14Cl+ 1 193.0779 0.03
203.0621 C13H12Cl+ 1 203.0622 -0.37
220.0887 C13H15ClN+ 1 220.0888 -0.24
289.1216 C15H18ClN4+ 1 289.1215 0.55
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
70.04 38461237.5 999
81.0699 178810.7 4
82.04 94394 2
82.0651 171711.5 4
83.0477 235864.9 6
95.0729 223286.3 5
108.0807 148866.3 3
115.0543 55412.7 1
125.0153 23535151.7 611
130.0651 114165.6 2
139.0306 123873.6 3
143.0733 56166.9 1
149.0153 184154.3 4
150.0105 343619.6 8
151.0309 6380235.3 165
158.1091 43203.9 1
163.0186 38755 1
163.031 135373.5 3
164.0262 1962943.2 50
165.0339 623737.7 16
165.0465 111981.7 2
166.0419 786573.3 20
167.0855 172004.4 4
168.0934 416517.4 10
170.0967 46298.5 1
175.0309 222598.9 5
177.0467 81799 2
178.0418 1167434.1 30
184.1117 65176.1 1
185.1199 234293 6
191.0497 130519.1 3
191.0622 49231.8 1
192.0575 366810.1 9
193.0779 1088618.2 28
203.0621 768628.2 19
220.0887 1685737.2 43
289.1216 982299.7 25
//
