ACCESSION: MSBNK-Eawag-EQ317606
RECORD_TITLE: Prothioconazole-desethio; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3176
CH$NAME: Prothioconazole-desethio
CH$NAME: 1H-1,2,4-Triazole-1-ethanol, alpha-(1-chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-
CH$NAME: 2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15Cl2N3O
CH$EXACT_MASS: 311.05922
CH$SMILES: Clc1ccccc1CC(O)(C2(Cl)CC2)Cn3ncnc3
CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
CH$LINK: CAS
120983-64-4
CH$LINK: PUBCHEM
CID:119361
CH$LINK: INCHIKEY
HHUQPWODPBDTLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106612
CH$LINK: COMPTOX
DTXSID3044338
AC$INSTRUMENT: Q Exactive 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 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.0669
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00fr-9600000000-a7e2f9e975c6b1c01346
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0231 C5H3+ 1 63.0229 2.28
65.0387 C5H5+ 1 65.0386 1.59
66.0465 C5H6+ 1 66.0464 1.94
67.0543 C5H7+ 1 67.0542 1.69
70.04 C2H4N3+ 1 70.04 0.52
72.9839 C3H2Cl+ 1 72.984 -1.02
74.9997 C3H4Cl+ 1 74.9996 0.74
77.0386 C6H5+ 1 77.0386 0.43
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.09
91.0543 C7H7+ 1 91.0542 0.59
95.0492 C6H7O+ 2 95.0491 0.72
98.9996 C5H4Cl+ 1 98.9996 0.36
102.0464 C8H6+ 1 102.0464 -0.02
103.0543 C8H7+ 1 103.0542 0.32
105.0447 C6H5N2+ 1 105.0447 -0.23
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.07
125.0153 C7H6Cl+ 1 125.0153 0.37
128.0621 C10H8+ 1 128.0621 0.22
129.0699 C10H9+ 1 129.0699 0.18
130.0779 C10H10+ 1 130.0777 1.29
137.0154 C8H6Cl+ 1 137.0153 0.99
139.031 C8H8Cl+ 1 139.0309 0.76
141.0698 C11H9+ 1 141.0699 -0.4
142.0778 C11H10+ 1 142.0777 0.55
145.0649 C10H9O+ 2 145.0648 0.75
149.0154 C9H6Cl+ 1 149.0153 0.84
152.0621 C12H8+ 1 152.0621 0.25
153.0699 C12H9+ 1 153.0699 0.15
154.0777 C12H10+ 1 154.0777 -0.08
155.0605 C10H7N2+ 1 155.0604 0.81
158.9761 C7H5Cl2+ 1 158.9763 -1.21
162.0231 C10H7Cl+ 1 162.0231 -0.18
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
63.0231 2385706.8 8
65.0387 3746304.4 14
66.0465 871326.5 3
67.0543 627648.9 2
70.04 265384114.2 999
72.9839 1049717.9 3
74.9997 1688741.8 6
77.0386 889538.8 3
89.0386 32807464.2 123
90.0464 9476356.1 35
91.0543 807945.5 3
95.0492 1752754.2 6
98.9996 14339744.8 53
102.0464 1634411.3 6
103.0543 7850758.3 29
105.0447 1502573.6 5
115.0543 8654478.5 32
116.0621 7424513.5 27
125.0153 164963758.9 620
128.0621 5331323.2 20
129.0699 3836858.5 14
130.0779 589736.4 2
137.0154 1014715.7 3
139.031 532349.6 2
141.0698 6917295 26
142.0778 2595019.6 9
145.0649 280964.3 1
149.0154 2734181.6 10
152.0621 5348439.6 20
153.0699 10048917.4 37
154.0777 3229866.1 12
155.0605 953961.7 3
158.9761 1090104 4
162.0231 1340756.5 5
//
