ACCESSION: MSBNK-Eawag-EA295711
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00b9-5900000000-2164bed4c0d5ad12d30b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.12
  57.07 C4H9+ 1 57.0699 1.81
  70.04 C2H4N3+ 1 70.04 0.81
  80.0494 C5H6N+ 1 80.0495 -1.19
  81.0699 C6H9+ 1 81.0699 0.29
  82.04 C3H4N3+ 1 82.04 0.44
  82.0652 C5H8N+ 1 82.0651 0.66
  83.0478 C3H5N3+ 1 83.0478 -0.22
  94.0652 C6H8N+ 1 94.0651 0.26
  95.073 C6H9N+ 1 95.073 0.41
  115.0542 C9H7+ 1 115.0542 0.2
  116.0622 C9H8+ 1 116.0621 1.28
  125.0153 C7H6Cl+ 1 125.0153 0.29
  128.0495 C9H6N+ 1 128.0495 0.35
  130.0651 C9H8N+ 1 130.0651 0.11
  131.0728 C9H9N+ 1 131.073 -1.23
  137.0153 C8H6Cl+ 1 137.0153 -0.03
  139.0309 C8H8Cl+ 1 139.0309 0.04
  142.0778 C11H10+ 1 142.0777 0.97
  143.0604 C9H7N2+ 1 143.0604 0.32
  143.0729 C10H9N+ 1 143.073 -0.42
  149.0153 C9H6Cl+ 1 149.0153 0.51
  150.0105 C8H5ClN+ 1 150.0105 -0.09
  151.0309 C9H8Cl+ 1 151.0309 0.1
  152.0616 C12H8+ 1 152.0621 -3.1
  153.0698 C12H9+ 1 153.0699 -0.57
  156.0809 C11H10N+ 1 156.0808 0.92
  157.1012 C12H13+ 1 157.1012 0.21
  163.0181 C9H6ClN+ 1 163.0183 -1.58
  163.0311 C10H8Cl+ 1 163.0309 1.02
  164.0262 C9H7ClN+ 1 164.0262 0.47
  165.034 C9H8ClN+ 1 165.034 0.07
  165.0463 C10H10Cl+ 1 165.0466 -1.36
  166.0418 C9H9ClN+ 1 166.0418 0.22
  167.0853 C13H11+ 1 167.0855 -1.12
  168.0934 C13H12+ 1 168.0934 0.17
  170.0965 C12H12N+ 1 170.0964 0.38
  175.0307 C11H8Cl+ 1 175.0309 -1.17
  178.0418 C10H9ClN+ 1 178.0418 -0.02
  184.1125 C13H14N+ 1 184.1121 2.3
  185.1207 C13H15N+ 1 185.1199 4.53
  191.0497 C11H10ClN+ 1 191.0496 0.27
  192.0576 C11H11ClN+ 1 192.0575 0.92
  193.078 C12H14Cl+ 1 193.0779 0.7
  203.0619 C13H12Cl+ 1 203.0622 -1.3
  220.0886 C13H15ClN+ 1 220.0888 -0.61
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0541 65780.3 1
  57.07 91083.4 2
  70.04 28526229.8 858
  80.0494 56482.6 1
  81.0699 209862.3 6
  82.04 260517 7
  82.0652 119711.2 3
  83.0478 410312.7 12
  94.0652 57654 1
  95.073 230222.4 6
  115.0542 241106.2 7
  116.0622 250392.6 7
  125.0153 33205151.3 999
  128.0495 222368.9 6
  130.0651 518266.4 15
  131.0728 183067.4 5
  137.0153 202388.7 6
  139.0309 283629.6 8
  142.0778 88783.8 2
  143.0604 83559.9 2
  143.0729 132955.7 4
  149.0153 335735.1 10
  150.0105 670990.8 20
  151.0309 6091152.6 183
  152.0616 49643.1 1
  153.0698 188621.9 5
  156.0809 101988.1 3
  157.1012 58499.5 1
  163.0181 42662.3 1
  163.0311 128092.9 3
  164.0262 2477370.8 74
  165.034 355297.3 10
  165.0463 130286 3
  166.0418 487708.2 14
  167.0853 169742.8 5
  168.0934 328721.6 9
  170.0965 72247.6 2
  175.0307 243539.1 7
  178.0418 1019802.9 30
  184.1125 82952.3 2
  185.1207 63345.6 1
  191.0497 130102.1 3
  192.0576 223564.6 6
  193.078 100350.1 3
  203.0619 181451.3 5
  220.0886 179633.5 5
//