ACCESSION: MSBNK-Eawag-EA273911
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0693-7900000000-1e207437e14fef314ab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.48
57.0699 C4H9+ 1 57.0699 -0.47
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.19
70.0777 C5H10+ 1 70.0777 -0.02
77.0386 C6H5+ 1 77.0386 0.43
81.0447 C4H5N2+ 1 81.0447 -0.92
82.0525 C4H6N2+ 1 82.0525 -0.48
91.0545 C7H7+ 1 91.0542 2.89
98.9996 C5H4Cl+ 1 98.9996 -0.35
109.0396 C5H5N2O+ 1 109.0396 -0.08
113.0152 C6H6Cl+ 1 113.0153 -0.48
126.9945 C6H4ClO+ 1 126.9945 -0.23
129.0101 C6H6ClO+ 1 129.0102 -0.22
137.1072 C8H13N2+ 1 137.1073 -1.13
139.0057 C6H4ClN2+ 2 139.0058 -0.16
141.0102 C7H6ClO+ 1 141.0102 -0.13
155.0258 C8H8ClO+ 1 155.0258 -0.19
161.0956 C11H13O+ 1 161.0961 -3.11
197.0728 C11H14ClO+ 1 197.0728 0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0542 30636.8 49
57.0699 173507.7 283
67.0542 26699.3 43
69.0699 612183.3 999
70.0777 74430.4 121
77.0386 19068.8 31
81.0447 17402.4 28
82.0525 42244.3 68
91.0545 7543.2 12
98.9996 106899.5 174
109.0396 98224.6 160
113.0152 90891.9 148
126.9945 318131.5 519
129.0101 239734.2 391
137.1072 13249.4 21
139.0057 67374.1 109
141.0102 339503 554
155.0258 155324.3 253
161.0956 10752.3 17
197.0728 72920.5 118
//
