ACCESSION: MSBNK-Eawag-EQ369907
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (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$CHROMATOGRAPHY: RETENTION_TIME 17.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2833
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2632
MS$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: splash10-0a7i-9800000000-3605f5d1d8c60a276d1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.06
53.9974 C2NO+ 1 53.9974 -0.56
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 -0.29
65.0385 C5H5+ 1 65.0386 -0.87
66.0463 C5H6+ 1 66.0464 -1.08
67.0542 C5H7+ 1 67.0542 -0.1
67.9892 C3O2+ 1 67.9893 -1.04
71.0854 C5H11+ 1 71.0855 -1.5
77.0385 C6H5+ 1 77.0386 -1.38
78.0464 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 -0.72
81.0335 C5H5O+ 1 81.0335 -0.39
81.0698 C6H9+ 1 81.0699 -0.58
91.0542 C7H7+ 1 91.0542 -0.18
92.062 C7H8+ 1 92.0621 -0.13
93.0699 C7H9+ 1 93.0699 -0.07
94.0412 C6H6O+ 1 94.0413 -1.02
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 -0.45
104.062 C8H8+ 1 104.0621 -0.5
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0699 C8H9+ 1 105.0699 -0.25
106.0776 C8H10+ 1 106.0777 -1.24
107.0491 C7H7O+ 1 107.0491 -0.57
108.057 C7H8O+ 1 108.057 -0.15
109.0647 C7H9O+ 1 109.0648 -0.75
115.0542 C9H7+ 1 115.0542 -0.32
116.062 C9H8+ 1 116.0621 -0.45
117.0698 C9H9+ 1 117.0699 -0.74
119.0492 C8H7O+ 1 119.0491 0.41
119.0603 C7H7N2+ 1 119.0604 -0.71
119.0855 C9H11+ 1 119.0855 0.2
120.057 C8H8O+ 1 120.057 -0.14
120.0934 C9H12+ 1 120.0934 0.48
121.0648 C8H9O+ 1 121.0648 -0.26
128.062 C10H8+ 1 128.0621 -0.4
129.0697 C10H9+ 1 129.0699 -1.37
130.0776 C10H10+ 1 130.0777 -0.55
131.0491 C9H7O+ 1 131.0491 -0.31
131.0853 C10H11+ 1 131.0855 -1.42
132.0569 C9H8O+ 1 132.057 -0.5
133.0648 C9H9O+ 1 133.0648 -0.24
134.0725 C9H10O+ 1 134.0726 -1.17
147.0804 C10H11O+ 1 147.0804 -0.55
148.0884 C10H12O+ 1 148.0883 0.83
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0151 25675.9 31
51.0229 102763.4 125
53.0022 53251.7 64
53.0386 282840.7 344
53.9974 23301.7 28
55.0178 27916.5 33
55.0542 54224.8 65
57.0699 117220.2 142
65.0385 65749.4 80
66.0463 10304.8 12
67.0542 14391.7 17
67.9892 4087.9 4
71.0854 5647.7 6
77.0385 172196.4 209
78.0464 32150.2 39
79.0542 665733.4 810
81.0335 26495.3 32
81.0698 58568.5 71
91.0542 619006.6 753
92.062 35122.5 42
93.0699 72974.8 88
94.0412 19943.5 24
95.0491 620737.6 755
103.0542 224156.8 272
104.062 13829.4 16
105.0447 477543.7 581
105.0699 570712.9 694
106.0776 8787.1 10
107.0491 284646.1 346
108.057 3757 4
109.0647 15268 18
115.0542 57613.9 70
116.062 12673.4 15
117.0698 28496.4 34
119.0492 4885.4 5
119.0603 3605.9 4
119.0855 30157 36
120.057 11115.1 13
120.0934 5671.5 6
121.0648 123153 149
128.062 16026.3 19
129.0697 10775 13
130.0776 3669.7 4
131.0491 10199 12
131.0853 5379.9 6
132.0569 16358.7 19
133.0648 820887.8 999
134.0725 5558.3 6
147.0804 48055.2 58
148.0884 4168.4 5
//
