ACCESSION: MSBNK-Athens_Univ-AU256304
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.807 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$FOCUSED_ION: BASE_PEAK 289.1209
MS$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$SPLASH: splash10-004i-0900000000-40763acf9966e371e094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.48
  116.0604 C9H8+ 1 116.0621 -14.3
  125.0144 C7H6Cl+ 2 125.0153 -6.78
  126.0176 C6[13]CH6Cl+ 1 126.0192 -11.96
  127.0112 C7H6[37]Cl+ 1 127.0129 -13.32
  128.0143 C5H5ClN2+ 2 128.0136 5.92
  128.0483 C9H6N+ 1 128.0495 -8.93
  128.0607 C10H8+ 1 128.0621 -10.64
  129.0506 C8[13]CH6N+ 1 129.0534 -21.47
  129.0683 C10H9+ 1 129.0699 -12.43
  130.0647 C9H8N+ 1 130.0651 -3.28
  130.0782 C10H10+ 1 130.0777 4
  131.0725 C9H9N+ 1 131.073 -3.33
  137.0134 C8H6Cl+ 2 137.0153 -13.87
  138.9937 C5H2ClN3+ 1 138.9932 4.1
  139.0116 C8H6[37]Cl+ 1 139.0129 -8.87
  139.0308 C8H8Cl+ 2 139.0309 -0.99
  141.0691 C11H9+ 1 141.0699 -5.79
  142.0745 C11H10+ 1 142.0777 -22.2
  143.0714 C10H9N+ 1 143.073 -10.53
  149.0156 C9H6Cl+ 2 149.0153 2.15
  150.0092 C8H5ClN+ 2 150.0105 -8.67
  151.0295 C9H8Cl+ 2 151.0309 -9.06
  152.0067 C8H5[37]ClN+ 1 152.0081 -9.26
  152.0328 C8[13]CH8Cl+ 1 152.0348 -13.28
  152.0607 C12H8+ 1 152.0621 -8.63
  153.0267 C9H8[37]Cl+ 1 153.0285 -11.86
  153.0686 C12H9+ 1 153.0699 -8.43
  156.0803 C11H10N+ 1 156.0808 -2.9
  157.0854 C11H11N+ 1 157.0886 -20.36
  163.0177 C9H6ClN+ 2 163.0183 -3.88
  163.0301 C10H8Cl+ 2 163.0309 -5.13
  164.0244 C9H7ClN+ 2 164.0262 -10.81
  165.0282 C8[13]CH7ClN+ 1 165.0301 -10.98
  166.0224 C9H7[37]ClN+ 1 166.0238 -8.38
  166.0399 C10H4N3+ 2 166.04 -0.16
  167.0248 C7H6ClN3+ 1 167.0245 2.06
  167.0839 C13H11+ 1 167.0855 -9.52
  168.0923 C13H12+ 1 168.0934 -6.44
  170.0958 C12H12N+ 1 170.0964 -3.7
  175.0297 C12H3N2+ 2 175.0291 3.74
  177.0339 C10H8ClN+ 2 177.034 -0.38
  178.0408 C10H9ClN+ 2 178.0418 -5.63
  179.0435 C11H5N3+ 1 179.0478 -24.1
  180.0384 C10H9[37]ClN+ 1 180.0394 -5.75
  184.1106 C13H14N+ 1 184.1121 -8.01
  192.0547 C12H6N3+ 2 192.0556 -4.98
  203.0626 C13H12Cl+ 2 203.0622 1.86
  225.0443 C15H10Cl+ 1 225.0466 -10.19
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  115.0538 3912 52
  116.0604 2224 29
  125.0144 74612 999
  126.0176 7652 102
  127.0112 22372 299
  128.0143 1048 14
  128.0483 3564 47
  128.0607 636 8
  129.0506 484 6
  129.0683 620 8
  130.0647 2896 38
  130.0782 476 6
  131.0725 1276 17
  137.0134 2172 29
  138.9937 552 7
  139.0116 944 12
  139.0308 400 5
  141.0691 612 8
  142.0745 656 8
  143.0714 1360 18
  149.0156 1800 24
  150.0092 3356 44
  151.0295 15020 201
  152.0067 1104 14
  152.0328 1836 24
  152.0607 532 7
  153.0267 4320 57
  153.0686 1500 20
  156.0803 640 8
  157.0854 428 5
  163.0177 512 6
  163.0301 544 7
  164.0244 9488 127
  165.0282 1316 17
  166.0224 2772 37
  166.0399 1060 14
  167.0248 420 5
  167.0839 1264 16
  168.0923 864 11
  170.0958 800 10
  175.0297 1236 16
  177.0339 512 6
  178.0408 2404 32
  179.0435 584 7
  180.0384 524 7
  184.1106 924 12
  192.0547 388 5
  203.0626 424 5
  225.0443 560 7
//