ACCESSION: MSBNK-Eawag-EA295706
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00b9-4900000000-57bb79a75dc1b22be111
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 2.06
  57.0698 C4H9+ 1 57.0699 -1.34
  70.04 C2H4N3+ 1 70.04 0.95
  79.0539 C6H7+ 1 79.0542 -4.01
  80.0494 C5H6N+ 1 80.0495 -0.69
  81.07 C6H9+ 1 81.0699 1.03
  82.0401 C3H4N3+ 1 82.04 1.05
  82.0652 C5H8N+ 1 82.0651 0.42
  83.0479 C3H5N3+ 1 83.0478 1.1
  89.0386 C7H5+ 1 89.0386 0.38
  90.0466 C7H6+ 1 90.0464 2.65
  91.0541 C7H7+ 1 91.0542 -1.06
  94.065 C6H8N+ 1 94.0651 -1.44
  95.0728 C6H9N+ 1 95.073 -1.48
  98.9997 C5H4Cl+ 1 98.9996 0.56
  102.0464 C8H6+ 1 102.0464 0.08
  103.0543 C8H7+ 1 103.0542 1.2
  115.0543 C9H7+ 1 115.0542 0.9
  116.0622 C9H8+ 1 116.0621 1.28
  125.0153 C7H6Cl+ 1 125.0153 0.45
  128.0496 C9H6N+ 1 128.0495 0.89
  129.045 C8H5N2+ 1 129.0447 1.9
  130.0652 C9H8N+ 1 130.0651 0.8
  130.0778 C10H10+ 1 130.0777 0.99
  131.0731 C9H9N+ 1 131.073 0.83
  137.0155 C8H6Cl+ 1 137.0153 2.01
  139.0309 C8H8Cl+ 1 139.0309 -0.1
  142.0775 C11H10+ 1 142.0777 -1.35
  143.0602 C9H7N2+ 1 143.0604 -0.94
  143.0729 C10H9N+ 1 143.073 0
  143.0856 C11H11+ 1 143.0855 0.72
  146.0599 C6H11ClN2+ 1 146.0605 -4.64
  149.0155 C9H6Cl+ 1 149.0153 1.58
  150.0105 C8H5ClN+ 1 150.0105 -0.16
  151.031 C9H8Cl+ 1 151.0309 0.63
  153.0699 C12H9+ 1 153.0699 -0.04
  156.0562 C9H6N3+ 1 156.0556 3.82
  156.0812 C11H10N+ 1 156.0808 2.85
  163.0178 C9H6ClN+ 1 163.0183 -3.49
  163.0311 C10H8Cl+ 1 163.0309 1.51
  164.0263 C9H7ClN+ 1 164.0262 0.77
  165.0334 C9H8ClN+ 1 165.034 -3.69
  165.0459 C10H10Cl+ 1 165.0466 -4.03
  166.0419 C9H9ClN+ 1 166.0418 0.4
  167.0855 C13H11+ 1 167.0855 -0.4
  168.0931 C13H12+ 1 168.0934 -1.32
  170.0967 C12H12N+ 1 170.0964 1.38
  175.0308 C11H8Cl+ 1 175.0309 -0.48
  178.042 C10H9ClN+ 1 178.0418 0.88
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0543 55175.6 1
  57.0698 79934.5 2
  70.04 26331767.5 673
  79.0539 53560.3 1
  80.0494 71733.8 1
  81.07 185364.6 4
  82.0401 535432.1 13
  82.0652 99393.7 2
  83.0479 301766.2 7
  89.0386 511516.8 13
  90.0466 57692.2 1
  91.0541 62688.1 1
  94.065 95283 2
  95.0728 117906.8 3
  98.9997 210116.5 5
  102.0464 99423 2
  103.0543 53384.9 1
  115.0543 1076254.3 27
  116.0622 1562350.1 39
  125.0153 39081409.2 999
  128.0496 870353.6 22
  129.045 100893.3 2
  130.0652 679623.7 17
  130.0778 42680 1
  131.0731 230083.4 5
  137.0155 667422.3 17
  139.0309 149565.7 3
  142.0775 100992.7 2
  143.0602 172344.7 4
  143.0729 253085.1 6
  143.0856 129222.5 3
  146.0599 89295.3 2
  149.0155 370771.2 9
  150.0105 1134092.6 28
  151.031 4171335.4 106
  153.0699 289381.8 7
  156.0562 72224.2 1
  156.0812 177089.8 4
  163.0178 102296.6 2
  163.0311 105993.5 2
  164.0263 2227296.8 56
  165.0334 80085 2
  165.0459 63025.4 1
  166.0419 130388 3
  167.0855 155762.1 3
  168.0931 163170.1 4
  170.0967 92843.2 2
  175.0308 206174.1 5
  178.042 470100.3 12
//