ACCESSION: UF021411
RECORD_TITLE: 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile; APCI-ITFT; MS2; CE: 105; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 214
CH$NAME: 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
CH$NAME: MYC
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$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
CH$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$LINK: CAS 88671-89-0
CH$LINK: PUBCHEM CID:6336
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6096
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 289.12067
MS$FOCUSED_ION: PRECURSOR_M/Z 289.12145
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0397 75157.7 574
  82.0397 2154.6 16
  89.0382 12726.5 97
  90.046 2168.7 16
  98.9992 4806.8 36
  102.0459 1848.7 14
  115.0537 4557.6 34
  116.0615 9753.1 74
  125.0147 130703.9 999
  128.0489 4372.3 33
  129.0441 2332.8 17
  130.0646 1665.2 12
  137.0146 2037.4 15
  150.0098 2651.9 20
  151.0303 2186.6 16
