ACCESSION: MSBNK-CASMI_2016-SM838301
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8383

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$EXACT_MASS: 288.11417
CH$SMILES: CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1
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$LINK: CHEBI 83729
CH$LINK: KEGG C18477
CH$LINK: PUBCHEM CID:6336
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6096
CH$LINK: COMPTOX DTXSID8024315

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.600 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1157
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00dr-9360000000-b045a5c989f0388e3497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.6
  57.07 C4H9+ 1 57.0699 2.95
  70.04 C2H4N3+ 1 70.04 1.02
  81.07 C6H9+ 1 81.0699 1.03
  82.0651 C5H8N+ 1 82.0651 0.06
  83.0479 C3H5N3+ 1 83.0478 1.35
  95.073 C6H9N+ 1 95.073 0.22
  115.0541 C9H7+ 1 115.0542 -1.12
  116.0622 C9H8+ 1 116.0621 1.39
  125.0153 C7H6Cl+ 1 125.0153 -0.03
  130.0651 C9H8N+ 1 130.0651 -0.3
  139.031 C8H8Cl+ 1 139.0309 0.64
  149.0152 C9H6Cl+ 1 149.0153 -0.05
  150.0105 C8H5ClN+ 1 150.0105 -0.2
  151.0309 C9H8Cl+ 1 151.0309 0.12
  153.0699 C12H9+ 1 153.0699 0.33
  164.0261 C9H7ClN+ 1 164.0262 -0.43
  165.034 C9H8ClN+ 1 165.034 -0.03
  166.0419 C9H9ClN+ 1 166.0418 0.45
  167.0857 C13H11+ 1 167.0855 1.33
  168.0933 C13H12+ 1 168.0934 -0.02
  175.0309 C11H8Cl+ 1 175.0309 -0.2
  178.0418 C10H9ClN+ 1 178.0418 0.06
  185.1197 C13H15N+ 1 185.1199 -1
  191.0499 C11H10ClN+ 1 191.0496 1.17
  192.0574 C11H11ClN+ 1 192.0575 -0.33
  193.0777 C12H14Cl+ 1 193.0779 -0.63
  203.0623 C13H12Cl+ 1 203.0622 0.42
  220.0887 C13H15ClN+ 1 220.0888 -0.12
  289.1215 C15H18ClN4+ 1 289.1215 0.18
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0544 226928.9 3
  57.07 136804 1
  70.04 72588136 999
  81.07 255206 3
  82.0651 187812.2 2
  83.0479 312762.3 4
  95.073 173212.9 2
  115.0541 180074.7 2
  116.0622 147463.4 2
  125.0153 17283560 237
  130.0651 218823.7 3
  139.031 127376.3 1
  149.0152 212735 2
  150.0105 227850.9 3
  151.0309 3924956.8 54
  153.0699 173392.5 2
  164.0261 1215328.9 16
  165.034 371415 5
  166.0419 548397.4 7
  167.0857 76770.6 1
  168.0933 397462.3 5
  175.0309 261041.2 3
  178.0418 1000750.6 13
  185.1197 116751.3 1
  191.0499 123304.6 1
  192.0574 290517.1 3
  193.0777 562143.2 7
  203.0623 558113.7 7
  220.0887 1656138.8 22
  289.1215 50278860 691
//