ACCESSION: MSBNK-Eawag-EA295701
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-00di-0490000000-04a75e0de4be2a0d6864
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0153 C7H6Cl+ 1 125.0153 0.61
  151.0312 C9H8Cl+ 1 151.0309 1.89
  164.0264 C9H7ClN+ 1 164.0262 1.56
  166.0419 C9H9ClN+ 1 166.0418 0.82
  168.094 C13H12+ 1 168.0934 3.62
  175.0308 C11H8Cl+ 1 175.0309 -0.88
  178.0422 C10H9ClN+ 1 178.0418 2.28
  192.0578 C11H11ClN+ 1 192.0575 1.91
  193.0778 C12H14Cl+ 1 193.0779 -0.49
  194.0482 C9H9ClN3+ 1 194.048 1.38
  203.0623 C13H12Cl+ 1 203.0622 0.42
  220.0889 C13H15ClN+ 1 220.0888 0.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  125.0153 1040081.5 212
  151.0312 182969.9 37
  164.0264 97625.3 19
  166.0419 263716 53
  168.094 83275.6 17
  175.0308 57949.7 11
  178.0422 457384.2 93
  192.0578 163935.5 33
  193.0778 290049.5 59
  194.0482 314924.3 64
  203.0623 738076.8 150
  220.0889 4890633.3 999
//