ACCESSION: MSBNK-Athens_Univ-AU256303
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.781 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$FOCUSED_ION: BASE_PEAK 289.1213
MS$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$SPLASH: splash10-004i-0900000000-e518add3c8a80bf67327
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -5
  116.0618 C9H8+ 1 116.0621 -2.07
  125.0144 C7H6Cl+ 2 125.0153 -7.16
  126.0174 C6[13]CH6Cl+ 1 126.0192 -13.97
  127.0111 C7H6[37]Cl+ 1 127.0129 -13.86
  128.0136 C5H5ClN2+ 2 128.0136 -0.2
  128.0494 C9H6N+ 1 128.0495 -0.4
  130.064 C9H8N+ 1 130.0651 -9.02
  131.0702 C9H9N+ 1 131.073 -20.8
  137.0142 C9HN2+ 2 137.0134 5.31
  138.9928 C5H2ClN3+ 1 138.9932 -2.5
  139.0297 C9H3N2+ 2 139.0291 4.48
  142.0749 C11H10+ 1 142.0777 -19.64
  143.0713 C10H9N+ 1 143.073 -11.68
  143.0826 C11H11+ 1 143.0855 -20.39
  149.0142 C10HN2+ 2 149.0134 5.53
  150.0086 C8H5ClN+ 2 150.0105 -12.43
  151.0297 C9H8Cl+ 2 151.0309 -8.2
  152.007 C8H5[37]ClN+ 1 152.0081 -7.49
  152.0333 C8[13]CH8Cl+ 1 152.0348 -10.06
  153.027 C9H8[37]Cl+ 1 153.0285 -10.15
  153.0688 C12H9+ 1 153.0699 -6.77
  158.1081 C12H14+ 1 158.109 -5.8
  163.0289 C11H3N2+ 2 163.0291 -1.14
  164.0251 C9H7ClN+ 2 164.0262 -6.69
  165.0307 C9H8ClN+ 2 165.034 -19.82
  165.0443 C11H5N2+ 2 165.0447 -2.58
  166.022 C9H7[37]ClN+ 1 166.0238 -10.55
  166.0403 C9H9ClN+ 2 166.0418 -8.93
  167.0294 C9H8[37]ClN+ 1 167.0316 -13.08
  167.0842 C13H11+ 1 167.0855 -8.18
  168.0383 C9H9[37]ClN+ 1 168.0394 -6.34
  168.091 C13H12+ 1 168.0934 -13.74
  169.095 C12[13]CH12+ 1 169.0973 -13.55
  170.0965 C12H12N+ 1 170.0964 0.36
  175.0302 C11H8Cl+ 2 175.0309 -3.9
  177.0268 C11H8[37]Cl+ 1 177.0285 -9.72
  178.0403 C10H9ClN+ 2 178.0418 -8.25
  179.0438 C9[13]CH9ClN+ 1 179.0457 -10.42
  180.0378 C10H9[37]ClN+ 1 180.0394 -9.01
  184.1104 C13H14N+ 1 184.1121 -9.15
  185.12 C13H15N+ 1 185.1199 0.75
  191.0506 C11H10ClN+ 2 191.0496 5.08
  192.0565 C11H11ClN+ 2 192.0575 -4.87
  193.0772 C12H14Cl+ 2 193.0779 -3.6
  194.0528 C11H11[37]ClN+ 1 194.0551 -11.74
  195.0746 C12H14[37]Cl+ 1 195.0755 -4.15
  203.0608 C13H12Cl+ 2 203.0622 -6.76
  205.0584 C13H12[37]Cl+ 1 205.0598 -6.9
  220.0876 C13H15ClN+ 2 220.0888 -5.39
  221.0909 C12[13]CH15ClN+ 1 221.0927 -8.15
  222.0851 C13H15[37]ClN+ 1 222.0864 -5.77
  289.1198 C15H18ClN4+ 1 289.1215 -5.54
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  115.0537 1980 20
  116.0618 1036 10
  125.0144 95364 999
  126.0174 7116 74
  127.0111 24780 259
  128.0136 1608 16
  128.0494 760 7
  130.064 1748 18
  131.0702 720 7
  137.0142 1308 13
  138.9928 1160 12
  139.0297 1532 16
  142.0749 1160 12
  143.0713 1340 14
  143.0826 504 5
  149.0142 1348 14
  150.0086 3204 33
  151.0297 27900 292
  152.007 772 8
  152.0333 3620 37
  153.027 8656 90
  153.0688 1228 12
  158.1081 536 5
  163.0289 800 8
  164.0251 12320 129
  165.0307 3048 31
  165.0443 1216 12
  166.022 3944 41
  166.0403 4332 45
  167.0294 708 7
  167.0842 1624 17
  168.0383 856 8
  168.091 3156 33
  169.095 612 6
  170.0965 924 9
  175.0302 1876 19
  177.0268 612 6
  178.0403 5968 62
  179.0438 840 8
  180.0378 1992 20
  184.1104 908 9
  185.12 1216 12
  191.0506 860 9
  192.0565 1604 16
  193.0772 2456 25
  194.0528 636 6
  195.0746 1004 10
  203.0608 2592 27
  205.0584 1128 11
  220.0876 3452 36
  221.0909 496 5
  222.0851 768 8
  289.1198 1264 13
//