ACCESSION: MSBNK-Athens_Univ-AU256305
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2563

CH$NAME: Myclobutanil
CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇ClN₄
CH$EXACT_MASS: 288.1141742
CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
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 1993-05-1
CH$LINK: CHEBI 83729
CH$LINK: KEGG C18477
CH$LINK: PUBCHEM CID:6336
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6096
CH$LINK: COMPTOX DTXSID8024315

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.798 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 289.121
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-65948ecd0b1721234aa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -7.35
  116.0611 C9H8+ 1 116.0621 -8.19
  117.0642 C8[13]CH8+ 1 117.066 -14.95
  122.9992 C7H4Cl+ 1 122.9996 -3.05
  125.0142 C7H6Cl+ 2 125.0153 -8.08
  126.0171 C6[13]CH6Cl+ 1 126.0192 -16.08
  127.011 C7H6[37]Cl+ 1 127.0129 -14.29
  128.0148 C5H5ClN2+ 2 128.0136 9.79
  128.0486 C9H6N+ 1 128.0495 -6.76
  128.0608 C10H8+ 1 128.0621 -10.12
  129.0523 C8[13]CH6N+ 1 129.0534 -8.44
  129.07 C10H9+ 1 129.0699 0.58
  130.064 C9H8N+ 1 130.0651 -8.98
  131.0705 C9H9N+ 1 131.073 -19.04
  137.0139 C8H6Cl+ 2 137.0153 -9.7
  138.0189 C9H2N2+ 1 138.0212 -16.8
  138.9944 C5H2ClN3+ 1 138.9932 9.08
  139.0116 C8H6[37]Cl+ 1 139.0129 -8.82
  139.0279 C9H3N2+ 2 139.0291 -8.24
  141.0689 C11H9+ 1 141.0699 -6.94
  142.0745 C11H10+ 1 142.0777 -22.27
  143.0707 C10H9N+ 1 143.073 -15.81
  143.0829 C11H11+ 1 143.0855 -18.26
  149.0139 C10HN2+ 2 149.0134 3.07
  150.009 C8H5ClN+ 2 150.0105 -9.89
  151.0298 C9H8Cl+ 2 151.0309 -7.54
  152.0064 C8H5[37]ClN+ 1 152.0081 -11.35
  152.0337 C8[13]CH8Cl+ 1 152.0348 -7.52
  152.0595 C12H8+ 1 152.0621 -16.54
  153.0263 C9H8[37]Cl+ 1 153.0285 -14.21
  153.0679 C12H9+ 1 153.0699 -13.17
  156.0784 C11H10N+ 1 156.0808 -15.53
  164.0246 C9H7ClN+ 2 164.0262 -9.6
  165.0288 C8[13]CH7ClN+ 1 165.0301 -7.8
  165.0679 C13H9+ 1 165.0699 -11.72
  166.0231 C9H7[37]ClN+ 1 166.0238 -4.19
  167.0851 C13H11+ 1 167.0855 -2.4
  168.0903 C13H12+ 1 168.0934 -18.09
  170.0931 C12H12N+ 1 170.0964 -19.69
  175.0311 C11H8Cl+ 2 175.0309 0.84
  177.0257 C9H6ClN2+ 1 177.0214 24.48
  178.0402 C11H4N3+ 2 178.04 1
  180.0345 C8H7ClN3+ 1 180.0323 12.07
  184.1102 C13H14N+ 1 184.1121 -10.4
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  115.0534 6516 97
  116.0611 4448 66
  117.0642 444 6
  122.9992 980 14
  125.0142 66808 999
  126.0171 6788 101
  127.011 19436 290
  128.0148 1200 17
  128.0486 4352 65
  128.0608 1592 23
  129.0523 520 7
  129.07 1128 16
  130.064 3208 47
  131.0705 780 11
  137.0139 2424 36
  138.0189 428 6
  138.9944 348 5
  139.0116 884 13
  139.0279 432 6
  141.0689 520 7
  142.0745 424 6
  143.0707 1860 27
  143.0829 712 10
  149.0139 1564 23
  150.009 3740 55
  151.0298 5964 89
  152.0064 944 14
  152.0337 496 7
  152.0595 1072 16
  153.0263 1628 24
  153.0679 1580 23
  156.0784 692 10
  164.0246 4308 64
  165.0288 532 7
  165.0679 480 7
  166.0231 1044 15
  167.0851 904 13
  168.0903 356 5
  170.0931 956 14
  175.0311 500 7
  177.0257 412 6
  178.0402 920 13
  180.0345 336 5
  184.1102 608 9
//