ACCESSION: MSBNK-Eawag-EA295712
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00b9-4900000000-3e38ab6df51de2b42340
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  70.04 C2H4N3+ 1 70.04 0.66
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0698 C6H9+ 1 81.0699 -0.95
  82.04 C3H4N3+ 1 82.04 -0.04
  82.065 C5H8N+ 1 82.0651 -1.65
  83.0478 C3H5N3+ 1 83.0478 0.14
  89.0386 C7H5+ 1 89.0386 0.15
  94.0653 C6H8N+ 1 94.0651 1.96
  95.0732 C6H9N+ 1 95.073 2.94
  98.9996 C5H4Cl+ 1 98.9996 0.26
  102.0465 C8H6+ 1 102.0464 1.26
  103.0544 C8H7+ 1 103.0542 1.88
  115.0543 C9H7+ 1 115.0542 0.55
  116.0621 C9H8+ 1 116.0621 0.16
  125.0153 C7H6Cl+ 1 125.0153 0.13
  128.0495 C9H6N+ 1 128.0495 -0.12
  128.0619 C10H8+ 1 128.0621 -0.95
  129.0448 C8H5N2+ 1 129.0447 0.66
  129.0696 C10H9+ 1 129.0699 -2.07
  130.0652 C9H8N+ 1 130.0651 0.65
  130.0777 C10H10+ 1 130.0777 -0.4
  131.0727 C9H9N+ 1 131.073 -1.61
  137.0152 C8H6Cl+ 1 137.0153 -0.25
  139.0309 C8H8Cl+ 1 139.0309 0.26
  142.0777 C11H10+ 1 142.0777 -0.22
  143.0603 C9H7N2+ 1 143.0604 -0.24
  143.073 C10H9N+ 1 143.073 0.2
  143.0855 C11H11+ 1 143.0855 0.09
  146.0597 C9H8NO+ 1 146.06 -2.33
  149.0153 C9H6Cl+ 1 149.0153 0.17
  150.0105 C8H5ClN+ 1 150.0105 0.24
  151.0309 C9H8Cl+ 1 151.0309 0.1
  153.0697 C12H9+ 1 153.0699 -1.35
  156.0556 C9H6N3+ 1 156.0556 -0.09
  156.081 C11H10N+ 1 156.0808 1.5
  158.1088 C12H14+ 1 158.109 -1.34
  163.0188 C9H6ClN+ 1 163.0183 3.2
  163.0308 C10H8Cl+ 1 163.0309 -0.82
  164.0262 C9H7ClN+ 1 164.0262 0.22
  165.0341 C9H8ClN+ 1 165.034 0.49
  165.0461 C10H10Cl+ 1 165.0466 -2.69
  166.042 C9H9ClN+ 1 166.0418 1.36
  167.0853 C13H11+ 1 167.0855 -1.48
  168.0938 C13H12+ 1 168.0934 2.61
  170.0962 C12H12N+ 1 170.0964 -1.39
  175.0308 C11H8Cl+ 1 175.0309 -0.88
  178.0418 C10H9ClN+ 1 178.0418 -0.13
  184.1117 C13H14N+ 1 184.1121 -2.04
  190.042 C11H9ClN+ 1 190.0418 0.93
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.0699 84284.6 2
  70.04 22695422.3 673
  79.0542 57690.5 1
  81.0698 157579.4 4
  82.04 393558.9 11
  82.065 100470.7 2
  83.0478 297437.7 8
  89.0386 303473.4 9
  94.0653 112977.5 3
  95.0732 88919.8 2
  98.9996 127747.2 3
  102.0465 68027 2
  103.0544 96174.4 2
  115.0543 714851.8 21
  116.0621 1136666 33
  125.0153 33656701.2 999
  128.0495 791786.4 23
  128.0619 75777.9 2
  129.0448 77198.9 2
  129.0696 102825.2 3
  130.0652 534530 15
  130.0777 85048.5 2
  131.0727 152903.2 4
  137.0152 538543.2 15
  139.0309 142968.8 4
  142.0777 106691.6 3
  143.0603 217493.2 6
  143.073 231554.1 6
  143.0855 106575.5 3
  146.0597 90526.1 2
  149.0153 366206.7 10
  150.0105 945557.8 28
  151.0309 3587065.6 106
  153.0697 280211.8 8
  156.0556 77739.2 2
  156.081 148209.3 4
  158.1088 47359.1 1
  163.0188 66087.9 1
  163.0308 55622.4 1
  164.0262 1725276.8 51
  165.0341 135017.6 4
  165.0461 103530.7 3
  166.042 120906.5 3
  167.0853 149610.3 4
  168.0938 119205.2 3
  170.0962 51743.3 1
  175.0308 136234 4
  178.0418 420555.9 12
  184.1117 133773.1 3
  190.042 61578.3 1
//