ACCESSION: MSBNK-Eawag-EQ369958
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3699
CH$NAME: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol
CH$NAME: CP47.497
CH$NAME: 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H34O2
CH$EXACT_MASS: 318.25588
CH$SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O
CH$IUPAC: InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3
CH$LINK: CAS
70434-82-1
CH$LINK: PUBCHEM
CID:9996032
CH$LINK: INCHIKEY
ZWWRREXSUJTKNN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8171613
CH$LINK: COMPTOX
DTXSID70867920
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.2538
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2486
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4l-0900000000-eb89bd0359bebc9d55fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
65.0397 C5H5- 1 65.0397 0.25
67.019 C4H3O- 1 67.0189 0.32
69.0347 C4H5O- 1 69.0346 1.18
79.019 C5H3O- 1 79.0189 0.78
83.0502 C5H7O- 1 83.0502 -0.7
89.0395 C7H5- 1 89.0397 -1.5
91.0553 C7H7- 1 91.0553 0.07
93.0346 C6H5O- 1 93.0346 -0.3
106.0424 C7H6O- 1 106.0424 -0.31
107.0503 C7H7O- 1 107.0502 0.2
115.0554 C9H7- 1 115.0553 0.92
117.0346 C8H5O- 1 117.0346 0.36
118.0425 C8H6O- 1 118.0424 0.73
119.0502 C8H7O- 1 119.0502 -0.15
121.0294 C7H5O2- 1 121.0295 -0.77
129.071 C10H9- 1 129.071 -0.11
130.0424 C9H6O- 1 130.0424 0.2
131.0504 C9H7O- 1 131.0502 1.31
131.0866 C10H11- 1 131.0866 -0.49
132.0216 C8H4O2- 1 132.0217 -0.21
132.058 C9H8O- 1 132.0581 -0.4
133.0659 C9H9O- 1 133.0659 -0.21
134.0372 C8H6O2- 1 134.0373 -1.25
141.0346 C10H5O- 1 141.0346 -0.2
143.0502 C10H7O- 1 143.0502 0.01
144.058 C10H8O- 1 144.0581 -0.44
145.0659 C10H9O- 1 145.0659 -0.13
146.0737 C10H10O- 1 146.0737 0.04
147.0815 C10H11O- 1 147.0815 0.08
149.0246 C8H5O3- 1 149.0244 1.43
155.0502 C11H7O- 1 155.0502 -0.31
155.0867 C12H11- 1 155.0866 0.75
156.058 C11H8O- 1 156.0581 -0.66
157.0659 C11H9O- 1 157.0659 0.01
158.0737 C11H10O- 1 158.0737 -0.15
159.0816 C11H11O- 1 159.0815 0.39
167.0501 C12H7O- 1 167.0502 -1.07
169.0659 C12H9O- 1 169.0659 -0.05
170.0737 C12H10O- 1 170.0737 -0.2
171.0815 C12H11O- 1 171.0815 -0.17
173.061 C11H9O2- 1 173.0608 1.31
173.097 C12H13O- 1 173.0972 -1.15
178.0636 C10H10O3- 1 178.0635 0.38
183.0815 C13H11O- 1 183.0815 -0.43
184.0892 C13H12O- 1 184.0894 -0.73
185.0971 C13H13O- 1 185.0972 -0.53
193.0659 C14H9O- 1 193.0659 -0.1
209.0971 C15H13O- 1 209.0972 -0.42
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
57.0345 31724.2 26
65.0397 47636.6 40
67.019 10887.8 9
69.0347 5054.3 4
79.019 1788.8 1
83.0502 1976.5 1
89.0395 1278.6 1
91.0553 21787.9 18
93.0346 5968.1 5
106.0424 4733.5 3
107.0503 2022 1
115.0554 13201.4 11
117.0346 94410.4 79
118.0425 5841.8 4
119.0502 21801.7 18
121.0294 14219.7 11
129.071 1502.8 1
130.0424 8456.6 7
131.0504 8834.4 7
131.0866 31691 26
132.0216 6393.4 5
132.058 7624.8 6
133.0659 176155 148
134.0372 4878.1 4
141.0346 47482.4 39
143.0502 713898.7 601
144.058 1374.6 1
145.0659 35815.8 30
146.0737 73762.9 62
147.0815 2473.5 2
149.0246 2308.2 1
155.0502 1219.6 1
155.0867 5506.7 4
156.058 14739.2 12
157.0659 131912.5 111
158.0737 9320.5 7
159.0816 1185982.8 999
167.0501 17803.9 14
169.0659 30276.2 25
170.0737 35206.7 29
171.0815 8449.2 7
173.061 1636.4 1
173.097 4499.3 3
178.0636 13900.4 11
183.0815 108333.7 91
184.0892 2590.1 2
185.0971 79998 67
193.0659 16287.9 13
209.0971 18889.9 15
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