MassBank Record: SM838301



 Myclobutanil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 6096
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //