ACCESSION: MSBNK-Athens_Univ-AU256302
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.814 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$FOCUSED_ION: BASE_PEAK 289.1211
MS$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$SPLASH: splash10-002r-0690000000-4529a8e951f0d747126f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0531 C9H7+ 1 115.0542 -9.38
  125.0142 C7H6Cl+ 2 125.0153 -8.12
  126.0175 C6[13]CH6Cl+ 1 126.0192 -13.05
  127.0113 C7H6[37]Cl+ 1 127.0129 -11.84
  128.0143 C5H5ClN2+ 2 128.0136 5.36
  139.0317 C8H8Cl+ 2 139.0309 6.04
  149.012 C10HN2+ 2 149.0134 -9.53
  150.0081 C9N3+ 2 150.0087 -3.76
  151.0295 C9H8Cl+ 2 151.0309 -9.21
  152.0333 C8[13]CH8Cl+ 1 152.0348 -9.82
  153.0271 C9H8[37]Cl+ 1 153.0285 -9.44
  163.0284 C11H3N2+ 2 163.0291 -4.37
  164.025 C9H7ClN+ 2 164.0262 -7.3
  165.031 C10H3N3+ 2 165.0321 -7.02
  166.0213 C9H7[37]ClN+ 1 166.0238 -14.52
  166.0399 C9H9ClN+ 2 166.0418 -11.74
  167.0441 C8[13]CH9ClN+ 1 167.0457 -9.51
  167.0853 C13H11+ 1 167.0855 -1.43
  168.0387 C9H9[37]ClN+ 1 168.0394 -4.16
  168.0914 C13H12+ 1 168.0934 -11.69
  175.0296 C11H8Cl+ 2 175.0309 -7.37
  177.0272 C11H8[37]Cl+ 1 177.0285 -7.49
  177.0444 C12H5N2+ 2 177.0447 -1.66
  178.0403 C10H9ClN+ 2 178.0418 -8.68
  179.0434 C9[13]CH9ClN+ 1 179.0457 -12.73
  180.0377 C10H9[37]ClN+ 1 180.0394 -9.59
  185.1176 C13H15N+ 1 185.1199 -12.19
  192.0559 C12H6N3+ 2 192.0556 1.27
  193.0765 C12H14Cl+ 2 193.0779 -7.25
  194.048 C9H9ClN3+ 1 194.048 0.36
  194.0794 C11[13]CH14Cl+ 1 194.0818 -12.19
  195.0739 C12H14[37]Cl+ 1 195.0755 -7.86
  203.0602 C13H12Cl+ 2 203.0622 -9.71
  204.0648 C14H8N2+ 1 204.0682 -16.47
  205.0587 C13H12[37]Cl+ 1 205.0598 -5.43
  220.0876 C13H15ClN+ 2 220.0888 -5.27
  221.0923 C12[13]CH15ClN+ 1 221.0927 -1.56
  222.0842 C13H15[37]ClN+ 1 222.0864 -9.78
  223.0873 C11H14ClN3+ 1 223.0871 1.22
  289.121 C15H18ClN4+ 1 289.1215 -1.43
  290.124 C14[13]CH18ClN4+ 1 290.1254 -4.83
  291.1177 C15H18[37]ClN4+ 1 291.119 -4.54
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  115.0531 416 6
  125.0142 35304 526
  126.0175 2392 35
  127.0113 8912 132
  128.0143 572 8
  139.0317 572 8
  149.012 572 8
  150.0081 748 11
  151.0295 12032 179
  152.0333 1492 22
  153.0271 3284 48
  163.0284 492 7
  164.025 4124 61
  165.031 1548 23
  166.0213 980 14
  166.0399 3412 50
  167.0441 464 6
  167.0853 888 13
  168.0387 644 9
  168.0914 1480 22
  175.0296 812 12
  177.0272 336 5
  177.0444 440 6
  178.0403 4128 61
  179.0434 580 8
  180.0377 1064 15
  185.1176 1232 18
  192.0559 1484 22
  193.0765 5944 88
  194.048 1144 17
  194.0794 704 10
  195.0739 2060 30
  203.0602 4200 62
  204.0648 1160 17
  205.0587 1152 17
  220.0876 17308 257
  221.0923 2568 38
  222.0842 4788 71
  223.0873 584 8
  289.121 67036 999
  290.124 12496 186
  291.1177 19136 285
//