ACCESSION: MSBNK-Eawag-EQ369908
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 150; 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 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$CHROMATOGRAPHY: RETENTION_TIME 17.2 min
AC$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: splash10-0zi4-9400000000-42cef116986f78259489
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0307 C4H4+ 1 52.0308 -0.61
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 0.18
55.0178 C3H3O+ 1 55.0178 -0.2
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 -0.12
63.0228 C5H3+ 1 63.0229 -2.17
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.63
67.0541 C5H7+ 1 67.0542 -1.44
77.0385 C6H5+ 1 77.0386 -1.25
78.0463 C6H6+ 1 78.0464 -0.79
79.0542 C6H7+ 1 79.0542 -0.72
81.0334 C5H5O+ 1 81.0335 -1.37
81.0698 C6H9+ 1 81.0699 -1.44
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.18
92.0621 C7H8+ 1 92.0621 0.74
93.0698 C7H9+ 1 93.0699 -0.5
94.0413 C6H6O+ 1 94.0413 -0.6
95.0491 C6H7O+ 1 95.0491 -0.22
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 -0.45
104.0621 C8H8+ 1 104.0621 0.66
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0698 C8H9+ 1 105.0699 -0.35
107.0491 C7H7O+ 1 107.0491 -0.57
109.0647 C7H9O+ 1 109.0648 -0.75
115.0542 C9H7+ 1 115.0542 0.03
116.0619 C9H8+ 1 116.0621 -1.65
117.0698 C9H9+ 1 117.0699 -1
119.0857 C9H11+ 1 119.0855 1.37
121.0648 C8H9O+ 1 121.0648 0.15
128.0618 C10H8+ 1 128.0621 -1.57
131.0492 C9H7O+ 1 131.0491 0.37
132.0568 C9H8O+ 1 132.057 -1.34
133.0648 C9H9O+ 1 133.0648 -0.24
147.0803 C10H11O+ 1 147.0804 -0.76
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0151 68088.3 121
51.0229 248333 443
52.0307 1917.3 3
53.0022 67102.6 119
53.0386 260104.6 464
53.9975 15657.6 27
55.0178 24415.7 43
55.0542 23368.1 41
57.0699 12416.1 22
63.0228 3770.7 6
65.0385 131838.7 235
66.0464 19562.9 34
67.0541 11009 19
77.0385 212166.4 378
78.0463 49011.2 87
79.0542 452711.6 808
81.0334 19862.5 35
81.0698 16467.5 29
89.0385 4889.8 8
90.0464 3146 5
91.0542 392736.4 701
92.0621 5587.9 9
93.0698 11435.2 20
94.0413 23023.7 41
95.0491 559282.1 999
102.0464 3256.7 5
103.0542 222315.2 397
104.0621 10883.1 19
105.0447 441392 788
105.0698 229615.4 410
107.0491 55025.3 98
109.0647 4602.4 8
115.0542 81790.3 146
116.0619 5593.1 9
117.0698 13705.8 24
119.0857 3729.6 6
121.0648 15971.7 28
128.0618 21114.9 37
131.0492 10319.8 18
132.0568 9579.5 17
133.0648 134141.9 239
147.0803 5390.3 9
//
