ACCESSION: MSBNK-Eawag-EA273913
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-002k-9600000000-6212c83d560bfcbd031c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.85
57.0698 C4H9+ 1 57.0699 -0.64
65.0385 C5H5+ 1 65.0386 -0.56
67.0543 C5H7+ 1 67.0542 0.5
69.0699 C5H9+ 1 69.0699 -0.39
70.0777 C5H10+ 1 70.0777 -0.6
72.984 C3H2Cl+ 1 72.984 0.22
75.0229 C6H3+ 1 75.0229 -0.35
77.0385 C6H5+ 1 77.0386 -0.6
81.0447 C4H5N2+ 1 81.0447 -0.92
82.0525 C4H6N2+ 1 82.0525 0
91.0542 C7H7+ 1 91.0542 -0.73
93.0334 C6H5O+ 1 93.0335 -0.77
94.0413 C6H6O+ 1 94.0413 -0.49
98.9996 C5H4Cl+ 1 98.9996 -0.04
105.0446 C6H5N2+ 1 105.0447 -1.19
109.0396 C5H5N2O+ 1 109.0396 -0.45
110.9995 C6H4Cl+ 1 110.9996 -0.58
113.0152 C6H6Cl+ 1 113.0153 -0.48
121.0395 C6H5N2O+ 1 121.0396 -1.48
126.9944 C6H4ClO+ 1 126.9945 -0.7
129.01 C6H6ClO+ 1 129.0102 -1
139.0057 C6H4ClN2+ 2 139.0058 -0.59
141.0101 C7H6ClO+ 1 141.0102 -0.56
155.0257 C8H8ClO+ 1 155.0258 -0.64
175.0756 C11H11O2+ 2 175.0754 1.68
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0542 25525.4 71
57.0698 128176.4 359
65.0385 8076.8 22
67.0543 7253.3 20
69.0699 88774 248
70.0777 44770.5 125
72.984 9267.7 25
75.0229 24663.8 69
77.0385 45479.8 127
81.0447 21001.2 58
82.0525 18799.4 52
91.0542 27452.8 76
93.0334 11315.6 31
94.0413 18799 52
98.9996 356668.5 999
105.0446 12231.1 34
109.0396 43513.9 121
110.9995 44106.8 123
113.0152 37369.4 104
121.0395 9658.2 27
126.9944 111234.3 311
129.01 50791.8 142
139.0057 255810.2 716
141.0101 59822.7 167
155.0257 14898.3 41
175.0756 3944 11
//
