ACCESSION: MSBNK-UFZ-WANA0463155BE0PH
RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: ISO E Super
CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone
CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H26O
CH$EXACT_MASS: 234.198365452
CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2
CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3
CH$LINK: CAS
68155-67-9
CH$LINK: PUBCHEM
CID:108242
CH$LINK: INCHIKEY
FVUGZKDGWGKCFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
97308
CH$LINK: COMPTOX
DTXSID7031290
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.900 min
MS$FOCUSED_ION: BASE_PEAK 116.986
MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1069945.38
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4j-4900000000-cc1fbf7e53973819873f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.98
57.0698 C4H9+ 1 57.0699 -1.71
59.049 C3H7O+ 1 59.0491 -1.95
67.0542 C5H7+ 1 67.0542 0.03
69.0698 C5H9+ 1 69.0699 -0.41
81.07 C6H9+ 1 81.0699 1.14
83.0857 C6H11+ 1 83.0855 1.51
85.0649 C5H9O+ 1 85.0648 0.97
93.07 C7H9+ 1 93.0699 1.08
95.0857 C7H11+ 1 95.0855 1.43
97.1013 C7H13+ 1 97.1012 1.21
99.0805 C6H11O+ 1 99.0804 0.1
105.07 C8H9+ 1 105.0699 1.46
107.0857 C8H11+ 1 107.0855 1.28
109.1013 C8H13+ 1 109.1012 1.18
111.0809 C7H11O+ 1 111.0804 3.85
113.096 C7H13O+ 1 113.0961 -0.54
119.0857 C9H11+ 1 119.0855 1.14
121.1013 C9H13+ 1 121.1012 1.31
123.0803 C8H11O+ 1 123.0804 -0.76
123.117 C9H15+ 1 123.1168 1.03
133.1013 C10H13+ 1 133.1012 0.94
135.117 C10H15+ 1 135.1168 1.04
137.1327 C10H17+ 1 137.1325 1.91
139.112 C9H15O+ 1 139.1117 2.04
147.117 C11H15+ 1 147.1168 1.21
149.1326 C11H17+ 1 149.1325 0.78
151.1483 C11H19+ 1 151.1481 1.47
153.1277 C10H17O+ 1 153.1274 1.89
161.1326 C12H17+ 1 161.1325 1.01
163.1485 C12H19+ 1 163.1481 2.58
165.1276 C11H17O+ 1 165.1274 1.12
175.1483 C13H19+ 1 175.1481 0.86
177.164 C13H21+ 1 177.1638 1.12
179.1427 C12H19O+ 1 179.143 -1.73
189.1646 C14H21+ 1 189.1638 4.38
191.1797 C14H23+ 1 191.1794 1.33
193.1584 C13H21O+ 1 193.1587 -1.3
193.1951 C14H25+ 1 193.1951 0.23
217.1953 C16H25+ 1 217.1951 1.23
235.2058 C16H27O+ 1 235.2056 0.72
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0541 6807.1 133
57.0698 3602.6 70
59.049 26165.9 513
67.0542 4042.4 79
69.0698 13667.8 268
81.07 17307.4 339
83.0857 8802.6 172
85.0649 4954.4 97
93.07 6853.3 134
95.0857 50873.3 999
97.1013 7129.4 140
99.0805 4130.6 81
105.07 6394.8 125
107.0857 26068.2 511
109.1013 35578 698
111.0809 1952.7 38
113.096 1320.9 25
119.0857 20457.1 401
121.1013 26333.3 517
123.0803 1998.3 39
123.117 15866.1 311
133.1013 20272.2 398
135.117 17470.4 343
137.1327 4433.9 87
139.112 3501 68
147.117 17488.8 343
149.1326 4755.5 93
151.1483 1210.2 23
153.1277 4285.6 84
161.1326 13593.1 266
163.1485 3624 71
165.1276 7278.7 142
175.1483 12271.8 240
177.164 16813.3 330
179.1427 1356.5 26
189.1646 1771.6 34
191.1797 8829.7 173
193.1584 1976.3 38
193.1951 3297.6 64
217.1953 15911.9 312
235.2058 10308.1 202
//
