ACCESSION: MSBNK-UFZ-WANA046313D9F1PH
RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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: splash10-069a-3920000000-c5044c76abc1dc89d033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.77
57.0697 C4H9+ 1 57.0699 -2.98
59.049 C3H7O+ 1 59.0491 -2.21
67.0542 C5H7+ 1 67.0542 -0.2
69.0699 C5H9+ 1 69.0699 -0.08
81.0699 C6H9+ 1 81.0699 0.86
83.0855 C6H11+ 1 83.0855 0.04
85.0649 C5H9O+ 1 85.0648 1.78
93.07 C7H9+ 1 93.0699 1.49
95.0857 C7H11+ 1 95.0855 1.43
97.1013 C7H13+ 1 97.1012 1.53
99.0808 C6H11O+ 1 99.0804 3.41
105.0699 C8H9+ 1 105.0699 0.66
107.0857 C8H11+ 1 107.0855 1.28
109.1013 C8H13+ 1 109.1012 1.32
111.0805 C7H11O+ 1 111.0804 0.28
113.0961 C7H13O+ 1 113.0961 0.13
119.0857 C9H11+ 1 119.0855 1.08
121.1013 C9H13+ 1 121.1012 1.31
123.0806 C8H11O+ 1 123.0804 0.98
123.117 C9H15+ 1 123.1168 1.34
133.1013 C10H13+ 1 133.1012 0.94
135.117 C10H15+ 1 135.1168 1.49
137.1326 C10H17+ 1 137.1325 0.79
139.1119 C9H15O+ 1 139.1117 1.05
147.117 C11H15+ 1 147.1168 1.32
149.1326 C11H17+ 1 149.1325 0.88
153.1276 C10H17O+ 1 153.1274 1.39
161.1327 C12H17+ 1 161.1325 1.11
163.1482 C12H19+ 1 163.1481 0.62
165.1276 C11H17O+ 1 165.1274 1.02
175.1483 C13H19+ 1 175.1481 0.86
177.164 C13H21+ 1 177.1638 1.2
179.1431 C12H19O+ 1 179.143 0.4
189.1637 C14H21+ 1 189.1638 -0.62
191.1796 C14H23+ 1 191.1794 0.93
193.1587 C13H21O+ 1 193.1587 0.04
193.1955 C14H25+ 1 193.1951 2.21
217.1952 C16H25+ 1 217.1951 0.73
235.2058 C16H27O+ 1 235.2056 0.72
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.0541 5862.2 124
57.0697 1927.8 41
59.049 17479.7 372
67.0542 3020.2 64
69.0699 6114.9 130
81.0699 16381.7 349
83.0855 5902.7 125
85.0649 3200.6 68
93.07 4582.6 97
95.0857 46856.4 999
97.1013 8617.1 183
99.0808 3042.1 64
105.0699 5163.3 110
107.0857 18523.2 394
109.1013 34694.2 739
111.0805 1483.6 31
113.0961 1348.8 28
119.0857 18417.2 392
121.1013 24533.7 523
123.0806 1773.4 37
123.117 15162.9 323
133.1013 18321.1 390
135.117 17530.1 373
137.1326 4171.8 88
139.1119 8486.2 180
147.117 17079.2 364
149.1326 5803 123
153.1276 7563.5 161
161.1327 17889.4 381
163.1482 5336.9 113
165.1276 12527.6 267
175.1483 19562.3 417
177.164 26291.6 560
179.1431 2696.7 57
189.1637 3062.8 65
191.1796 20789.8 443
193.1587 2727.9 58
193.1955 4546.7 96
217.1952 43319 923
235.2058 44997.3 959
//
