ACCESSION: MSBNK-Eawag-EA273906
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-05ra-8900000000-85895c576b0868c6c9b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.21
57.0698 C4H9+ 1 57.0699 -0.64
67.0543 C5H7+ 1 67.0542 0.94
69.0699 C5H9+ 1 69.0699 -0.1
70.0777 C5H10+ 1 70.0777 -0.02
77.0386 C6H5+ 1 77.0386 0.56
81.0447 C4H5N2+ 1 81.0447 0.19
82.0525 C4H6N2+ 1 82.0525 -0.36
91.0542 C7H7+ 1 91.0542 -0.18
94.0413 C6H6O+ 2 94.0413 0.25
98.9996 C5H4Cl+ 1 98.9996 -0.24
105.0445 C6H5N2+ 1 105.0447 -2.14
109.0396 C5H5N2O+ 1 109.0396 -0.54
110.9999 C6H4Cl+ 1 110.9996 2.3
113.015 C6H6Cl+ 1 113.0153 -1.9
121.0396 C6H5N2O+ 1 121.0396 -0.57
126.9944 C6H4ClO+ 1 126.9945 -0.62
129.01 C6H6ClO+ 1 129.0102 -1.23
139.0057 C6H4ClN2+ 2 139.0058 -0.52
141.01 C7H6ClO+ 1 141.0102 -1.06
155.0259 C8H8ClO+ 1 155.0258 0.46
175.0752 C11H11O2+ 2 175.0754 -1.01
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0542 41975 110
57.0698 220818.3 579
67.0543 19887.8 52
69.0699 376915.9 989
70.0777 136396.1 357
77.0386 51051 133
81.0447 24938.2 65
82.0525 43886.5 115
91.0542 21391.8 56
94.0413 27634.9 72
98.9996 371294.9 974
105.0445 16087.7 42
109.0396 112903.2 296
110.9999 29543.9 77
113.015 122521.5 321
121.0396 11366.8 29
126.9944 380665.9 999
129.01 160849.9 422
139.0057 273420.2 717
141.01 257785.9 676
155.0259 96925.7 254
175.0752 13663.3 35
//
