ACCESSION: MSBNK-Eawag-EA273907
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-002k-9600000000-d87d204a208bfdcd869d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.06
57.0698 C4H9+ 1 57.0699 -0.64
65.0385 C5H5+ 1 65.0386 -1.79
69.0699 C5H9+ 1 69.0699 0.19
70.0777 C5H10+ 1 70.0777 -0.31
72.9837 C3H2Cl+ 1 72.984 -2.93
75.023 C6H3+ 1 75.0229 0.45
77.0387 C6H5+ 1 77.0386 0.95
81.0449 C4H5N2+ 1 81.0447 2.66
82.0523 C4H6N2+ 1 82.0525 -2.68
91.0541 C7H7+ 1 91.0542 -1.72
93.0336 C6H5O+ 2 93.0335 1.28
94.0411 C6H6O+ 1 94.0413 -1.98
98.9996 C5H4Cl+ 1 98.9996 -0.04
105.045 C6H5N2+ 1 105.0447 2.72
109.0395 C5H5N2O+ 1 109.0396 -1.18
110.9995 C6H4Cl+ 1 110.9996 -0.94
113.0152 C6H6Cl+ 1 113.0153 -0.75
121.0402 C6H5N2O+ 1 121.0396 4.72
126.9945 C6H4ClO+ 1 126.9945 -0.54
129.0102 C6H6ClO+ 1 129.0102 0.47
139.0057 C6H4ClN2+ 2 139.0058 -0.16
141.01 C7H6ClO+ 1 141.0102 -0.91
155.0262 C8H8ClO+ 1 155.0258 2.2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0542 57836.8 99
57.0698 198223.4 342
65.0385 21505.8 37
69.0699 174715.6 301
70.0777 82109.3 141
72.9837 25861.6 44
75.023 33171.4 57
77.0387 72218.6 124
81.0449 39675.4 68
82.0523 30860.8 53
91.0541 49051.2 84
93.0336 20859.8 35
94.0411 41189.8 71
98.9996 578912.7 999
105.045 22062.6 38
109.0395 67932.1 117
110.9995 85052.7 146
113.0152 55024.2 94
121.0402 22467.3 38
126.9945 201441.3 347
129.0102 82539 142
139.0057 427479.4 737
141.01 93834.3 161
155.0262 23333.9 40
//
