ACCESSION: MSBNK-Athens_Univ-AU256306
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; CE: Ramp 21.2-31.8 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.2-31.8 eV
AC$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 9.783 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$FOCUSED_ION: BASE_PEAK 289.1212
MS$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: splash10-00di-9510000000-bf207fdeed5f2c3e4248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0396 C2H4N3+ 1 70.04 -5.73
71.0426 C[13]CH4N3+ 1 71.0439 -18.22
125.0146 C7H6Cl+ 2 125.0153 -5.37
126.0174 C6[13]CH6Cl+ 1 126.0192 -13.69
127.0115 C7H6[37]Cl+ 1 127.0129 -10.74
150.0089 C9N3+ 2 150.0087 1.66
151.03 C9H8Cl+ 2 151.0309 -6
152.0325 C8[13]CH8Cl+ 1 152.0348 -14.87
153.027 C9H8[37]Cl+ 1 153.0285 -10
164.0252 C9H7ClN+ 2 164.0262 -5.53
165.0308 C10H3N3+ 2 165.0321 -8.3
166.0219 C9H7[37]ClN+ 1 166.0238 -10.96
166.0407 C10H4N3+ 2 166.04 4.6
168.0919 C13H12+ 1 168.0934 -8.63
178.0405 C11H4N3+ 2 178.04 2.96
192.0558 C12H6N3+ 2 192.0556 0.89
193.0768 C13H9N2+ 2 193.076 4.17
203.0615 C13H12Cl+ 2 203.0622 -3.47
220.088 C13H15ClN+ 2 220.0888 -3.32
221.0913 C12[13]CH15ClN+ 1 221.0927 -6.25
222.0852 C13H15[37]ClN+ 1 222.0864 -5.28
289.1216 C15H18ClN4+ 1 289.1215 0.62
290.124 C14[13]CH18ClN4+ 1 290.1254 -4.57
291.1189 C15H18[37]ClN4+ 1 291.119 -0.65
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
70.0396 330728 999
71.0426 5480 16
125.0146 84588 255
126.0174 5924 17
127.0115 21000 63
150.0089 2424 7
151.03 30124 90
152.0325 2296 6
153.027 7780 23
164.0252 8172 24
165.0308 3672 11
166.0219 2360 7
166.0407 3912 11
168.0919 2520 7
178.0405 5244 15
192.0558 2088 6
193.0768 5396 16
203.0615 3644 11
220.088 12728 38
221.0913 1964 5
222.0852 3180 9
289.1216 34680 104
290.124 6048 18
291.1189 9804 29
//
