ACCESSION: MSBNK-Eawag-EA295713
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-4900000000-4dad6858e018b413dd18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 -0.12
  70.04 C2H4N3+ 1 70.04 0.66
  79.0541 C6H7+ 1 79.0542 -1.6
  80.0493 C5H6N+ 1 80.0495 -1.94
  81.0697 C6H9+ 1 81.0699 -1.81
  82.04 C3H4N3+ 1 82.04 -0.04
  83.0478 C3H5N3+ 1 83.0478 0.26
  89.0386 C7H5+ 1 89.0386 -0.07
  90.0464 C7H6+ 1 90.0464 -0.02
  98.9996 C5H4Cl+ 1 98.9996 -0.35
  102.0464 C8H6+ 1 102.0464 -0.41
  103.0543 C8H7+ 1 103.0542 1
  115.0543 C9H7+ 1 115.0542 0.46
  116.0621 C9H8+ 1 116.0621 0.33
  122.9998 C7H4Cl+ 1 122.9996 1.27
  125.0153 C7H6Cl+ 1 125.0153 0.21
  128.0495 C9H6N+ 1 128.0495 0.03
  128.062 C10H8+ 1 128.0621 -0.33
  129.0447 C8H5N2+ 1 129.0447 -0.19
  129.0572 C9H7N+ 1 129.0573 -0.93
  129.0701 C10H9+ 1 129.0699 1.34
  130.0651 C9H8N+ 1 130.0651 -0.12
  130.0777 C10H10+ 1 130.0777 0.06
  131.0727 C9H9N+ 1 131.073 -2.07
  137.0152 C8H6Cl+ 1 137.0153 -0.18
  139.0307 C8H8Cl+ 1 139.0309 -1.25
  142.0775 C11H10+ 1 142.0777 -1.35
  143.0605 C9H7N2+ 1 143.0604 0.81
  143.0729 C10H9N+ 1 143.073 -0.35
  143.0855 C11H11+ 1 143.0855 -0.12
  146.0602 C6H11ClN2+ 1 146.0605 -2.45
  149.0154 C9H6Cl+ 1 149.0153 0.71
  150.0105 C8H5ClN+ 1 150.0105 -0.22
  151.0309 C9H8Cl+ 1 151.0309 -0.03
  152.0621 C12H8+ 1 152.0621 0.52
  153.0697 C12H9+ 1 153.0699 -0.89
  156.0805 C11H10N+ 1 156.0808 -1.51
  163.019 C9H6ClN+ 1 163.0183 4.24
  164.0262 C9H7ClN+ 1 164.0262 0.53
  167.0856 C13H11+ 1 167.0855 0.74
  170.0963 C12H12N+ 1 170.0964 -0.86
  175.0301 C11H8Cl+ 1 175.0309 -4.37
  178.0418 C10H9ClN+ 1 178.0418 -0.19
  289.1203 C15H18ClN4+ 1 289.1215 -4.12
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.0542 91887.3 2
  57.0699 41837.5 1
  70.04 19145805.7 601
  79.0541 46434.3 1
  80.0493 71006.2 2
  81.0697 101503.6 3
  82.04 486802.3 15
  83.0478 152800.4 4
  89.0386 1468699 46
  90.0464 318815.1 10
  98.9996 723758.5 22
  102.0464 277414.5 8
  103.0543 120269.4 3
  115.0543 1158437.7 36
  116.0621 2212822.7 69
  122.9998 88635.5 2
  125.0153 31776780.9 999
  128.0495 1000688.6 31
  128.062 120463.6 3
  129.0447 377014.9 11
  129.0572 88886.5 2
  129.0701 98971.5 3
  130.0651 574933.4 18
  130.0777 82568.7 2
  131.0727 90794.2 2
  137.0152 633232.6 19
  139.0307 94343.1 2
  142.0775 76908.2 2
  143.0605 177935.6 5
  143.0729 272852.1 8
  143.0855 123245.6 3
  146.0602 108170.1 3
  149.0154 304585.2 9
  150.0105 881981.3 27
  151.0309 1213803 38
  152.0621 69797.9 2
  153.0697 223686.3 7
  156.0805 194815.9 6
  163.019 98503.6 3
  164.0262 811903.5 25
  167.0856 61435 1
  170.0963 71084 2
  175.0301 69164 2
  178.0418 148335.3 4
  289.1203 79946.3 2
//