ACCESSION: MSBNK-Eawag-EA273910
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2739
CH$NAME: Climbazol
CH$NAME: Climbazole
CH$NAME: 1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17ClN2O2
CH$EXACT_MASS: 292.0979
CH$SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
CH$LINK: CAS
38083-17-9
CH$LINK: PUBCHEM
CID:37907
CH$LINK: INCHIKEY
OWEGWHBOCFMBLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34752
CH$LINK: COMPTOX
DTXSID6046555
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$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 1.3.1
PK$SPLASH: splash10-00kb-4900000000-678910c0c4e973b0dd30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
67.0542 C5H7+ 1 67.0542 -0.55
69.0699 C5H9+ 1 69.0699 0.48
70.0777 C5H10+ 1 70.0777 -0.74
81.0447 C4H5N2+ 1 81.0447 -0.3
82.0525 C4H6N2+ 1 82.0525 -0.12
98.9996 C5H4Cl+ 1 98.9996 -0.45
103.0309 C5H8Cl+ 1 103.0309 -0.33
109.0396 C5H5N2O+ 1 109.0396 0.01
113.0152 C6H6Cl+ 1 113.0153 -0.66
124.0631 C6H8N2O+ 1 124.0631 -0.52
126.9944 C6H4ClO+ 1 126.9945 -0.62
129.0101 C6H6ClO+ 1 129.0102 -0.38
137.1073 C8H13N2+ 1 137.1073 -0.11
139.0059 C6H4ClN2+ 2 139.0058 0.78
141.0102 C7H6ClO+ 1 141.0102 -0.06
155.0257 C8H8ClO+ 1 155.0258 -0.51
161.0961 C11H13O+ 2 161.0961 -0.2
166.1103 C9H14N2O+ 1 166.1101 1.42
190.0982 C12H14O2+ 1 190.0988 -3.58
197.0727 C11H14ClO+ 1 197.0728 -0.35
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0699 141610.9 123
67.0542 28542.3 24
69.0699 800476.6 698
70.0777 29193 25
81.0447 14865.4 12
82.0525 85354.6 74
98.9996 19637.5 17
103.0309 10028.7 8
109.0396 101466.6 88
113.0152 45217.3 39
124.0631 7703 6
126.9944 116501.8 101
129.0101 301935.2 263
137.1073 39720.4 34
139.0059 12444.1 10
141.0102 420380.6 366
155.0257 202497.1 176
161.0961 35664.7 31
166.1103 25064.3 21
190.0982 15767.5 13
197.0727 1144529.9 999
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