ACCESSION: MSBNK-Eawag-EA295707
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-4900000000-33b671964b7557f2f751
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.03
  57.0699 C4H9+ 1 57.0699 -0.29
  70.04 C2H4N3+ 1 70.04 0.95
  79.0541 C6H7+ 1 79.0542 -1.98
  81.0699 C6H9+ 1 81.0699 0.53
  82.0401 C3H4N3+ 1 82.04 1.42
  83.0481 C3H5N3+ 1 83.0478 3.15
  89.0387 C7H5+ 1 89.0386 1.05
  90.0464 C7H6+ 1 90.0464 0.43
  91.0539 C7H7+ 1 91.0542 -3.48
  94.0653 C6H8N+ 1 94.0651 1.64
  95.0732 C6H9N+ 1 95.073 3.04
  98.9996 C5H4Cl+ 1 98.9996 0.26
  102.0465 C8H6+ 1 102.0464 0.77
  103.0542 C8H7+ 1 103.0542 -0.45
  115.0543 C9H7+ 1 115.0542 0.29
  116.0622 C9H8+ 1 116.0621 1.02
  122.9997 C7H4Cl+ 1 122.9996 0.78
  125.0153 C7H6Cl+ 1 125.0153 0.37
  128.0496 C9H6N+ 1 128.0495 0.89
  129.0449 C8H5N2+ 1 129.0447 1.51
  129.057 C9H7N+ 1 129.0573 -2.72
  129.0701 C10H9+ 1 129.0699 1.81
  130.0653 C9H8N+ 1 130.0651 1.11
  130.0778 C10H10+ 1 130.0777 0.99
  131.073 C9H9N+ 1 131.073 0.07
  137.0154 C8H6Cl+ 1 137.0153 0.77
  139.0313 C8H8Cl+ 1 139.0309 2.56
  142.0781 C11H10+ 1 142.0777 2.87
  143.0604 C9H7N2+ 1 143.0604 0.04
  143.0728 C10H9N+ 1 143.073 -1.26
  143.0858 C11H11+ 1 143.0855 2.12
  146.0596 C9H8NO+ 1 146.06 -2.81
  149.0156 C9H6Cl+ 1 149.0153 2.05
  150.0105 C8H5ClN+ 1 150.0105 -0.02
  151.031 C9H8Cl+ 1 151.0309 0.9
  152.062 C12H8+ 1 152.0621 -0.41
  153.0693 C12H9+ 1 153.0699 -3.64
  156.081 C11H10N+ 1 156.0808 1.18
  163.019 C9H6ClN+ 1 163.0183 4.06
  164.0262 C9H7ClN+ 1 164.0262 0.53
  167.0857 C13H11+ 1 167.0855 0.86
  175.0301 C11H8Cl+ 1 175.0309 -4.37
  178.0424 C10H9ClN+ 1 178.0418 3.52
  190.0417 C11H9ClN+ 1 190.0418 -0.7
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.0541 73922.5 2
  57.0699 76479.1 2
  70.04 22692952.5 615
  79.0541 59525.9 1
  81.0699 175117.8 4
  82.0401 703950.8 19
  83.0481 172371.2 4
  89.0387 1912848.9 51
  90.0464 342034 9
  91.0539 84093.1 2
  94.0653 126224.4 3
  95.0732 83904.2 2
  98.9996 900091.4 24
  102.0465 238259.6 6
  103.0542 170948.1 4
  115.0543 1376544 37
  116.0622 2603853.6 70
  122.9997 158388.4 4
  125.0153 36841140.2 999
  128.0496 1023707 27
  129.0449 393228.6 10
  129.057 69258.5 1
  129.0701 218853 5
  130.0653 739576.1 20
  130.0778 90231.2 2
  131.073 206154 5
  137.0154 832731.6 22
  139.0313 153879.7 4
  142.0781 77308.2 2
  143.0604 223566.8 6
  143.0728 298602.3 8
  143.0858 183932.1 4
  146.0596 129596.2 3
  149.0156 449332.4 12
  150.0105 1143376.2 31
  151.031 1767848 47
  152.062 85990.2 2
  153.0693 236247 6
  156.081 146154.9 3
  163.019 75265.8 2
  164.0262 965839.2 26
  167.0857 156410.4 4
  175.0301 99901.5 2
  178.0424 164403.1 4
  190.0417 61053.4 1
//