ACCESSION: MSBNK-Eawag-EA273912
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-05ra-8900000000-913d60535811c478e981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.67
57.0698 C4H9+ 1 57.0699 -0.82
67.0542 C5H7+ 1 67.0542 -0.7
69.0698 C5H9+ 1 69.0699 -0.53
70.0777 C5H10+ 1 70.0777 -0.45
77.0386 C6H5+ 1 77.0386 0.17
81.0446 C4H5N2+ 1 81.0447 -1.04
82.0524 C4H6N2+ 1 82.0525 -1.46
91.0541 C7H7+ 1 91.0542 -1.5
93.0334 C6H5O+ 1 93.0335 -0.87
94.0411 C6H6O+ 1 94.0413 -1.98
98.9995 C5H4Cl+ 1 98.9996 -0.85
105.0447 C6H5N2+ 1 105.0447 0.05
109.0396 C5H5N2O+ 1 109.0396 -0.73
110.9996 C6H4Cl+ 1 110.9996 -0.4
113.0152 C6H6Cl+ 1 113.0153 -0.83
121.0395 C6H5N2O+ 1 121.0396 -1.15
126.9944 C6H4ClO+ 1 126.9945 -0.78
129.0101 C6H6ClO+ 1 129.0102 -0.84
139.0056 C6H4ClN2+ 2 139.0058 -0.95
141.01 C7H6ClO+ 1 141.0102 -0.99
155.0258 C8H8ClO+ 1 155.0258 -0.38
175.0747 C11H11O2+ 1 175.0754 -3.98
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0542 31056.4 111
57.0698 170566.5 611
67.0542 18639.3 66
69.0698 278507.6 999
70.0777 88942.1 319
77.0386 31656.6 113
81.0446 18002.7 64
82.0524 30228.3 108
91.0541 17524.2 62
93.0334 9571.3 34
94.0411 15013 53
98.9995 229686.8 823
105.0447 9824.1 35
109.0396 82818.3 297
110.9996 17192.4 61
113.0152 67457.4 241
121.0395 13812 49
126.9944 271657.9 974
129.0101 117042.2 419
139.0056 199067.1 714
141.01 176731.8 633
155.0258 60896.1 218
175.0747 6039.2 21
//
