ACCESSION: MSBNK-UFZ-WANA0193155BE0PH
RECORD_TITLE: Cashmeran; 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$NAME: Cashmeran
CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22O
CH$EXACT_MASS: 206.167065324
CH$SMILES: CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C
CH$IUPAC: InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
CH$LINK: CAS
3475-65-8
CH$LINK: PUBCHEM
CID:92292
CH$LINK: INCHIKEY
MIZGSAALSYARKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83324
CH$LINK: COMPTOX
DTXSID8047399
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.700 min
MS$FOCUSED_ION: BASE_PEAK 207.1746
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36513508
MS$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$SPLASH: splash10-052r-0920000000-bb36371e5b2d91a48ff2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -4.07
69.0696 C5H9+ 1 69.0699 -3.61
79.0541 C6H7+ 1 79.0542 -1.96
81.0697 C6H9+ 1 81.0699 -2.34
83.0854 C6H11+ 1 83.0855 -1.7
91.0541 C7H7+ 1 91.0542 -1.48
93.0697 C7H9+ 1 93.0699 -1.46
95.049 C6H7O+ 1 95.0491 -1.85
95.0854 C7H11+ 1 95.0855 -1.62
97.1008 C7H13+ 1 97.1012 -3.58
105.0697 C8H9+ 1 105.0699 -1.59
107.0854 C8H11+ 1 107.0855 -1.57
109.0646 C7H9O+ 1 109.0648 -1.75
109.101 C8H13+ 1 109.1012 -1.69
119.0853 C9H11+ 1 119.0855 -1.74
121.101 C9H13+ 1 121.1012 -1.59
123.0802 C8H11O+ 1 123.0804 -1.63
123.1166 C9H15+ 1 123.1168 -1.94
125.0959 C8H13O+ 1 125.0961 -1.67
133.101 C10H13+ 1 133.1012 -1.23
135.1167 C10H15+ 1 135.1168 -1.22
137.0958 C9H13O+ 1 137.0961 -1.81
147.1166 C11H15+ 1 147.1168 -1.8
149.1323 C11H17+ 1 149.1325 -1.47
151.1115 C10H15O+ 1 151.1117 -1.91
161.1322 C12H17+ 1 161.1325 -1.64
163.1479 C12H19+ 1 163.1481 -1.54
165.1271 C11H17O+ 1 165.1274 -1.56
174.14 C13H18+ 1 174.1403 -1.6
177.1271 C12H17O+ 1 177.1274 -1.68
179.1427 C12H19O+ 1 179.143 -1.81
189.1635 C14H21+ 1 189.1638 -1.51
191.1424 C13H19O+ 1 191.143 -3.1
192.1505 C13H20O+ 1 192.1509 -1.72
207.174 C14H23O+ 1 207.1743 -1.65
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.054 106992 24
69.0696 52452.1 12
79.0541 24495.2 5
81.0697 138267.7 31
83.0854 45824.1 10
91.0541 33207 7
93.0697 140237.6 32
95.049 28040.8 6
95.0854 248516.4 57
97.1008 19176.4 4
105.0697 81160.4 18
107.0854 147475.3 33
109.0646 95833.7 22
109.101 335112.3 76
119.0853 347058.1 79
121.101 173362.9 39
123.0802 158101.5 36
123.1166 47045.7 10
125.0959 14906.9 3
133.101 516821.5 118
135.1167 96110.5 22
137.0958 4349254 999
147.1166 405266.2 93
149.1323 80112.8 18
151.1115 844045.6 193
161.1322 112061.2 25
163.1479 45506.2 10
165.1271 150385.4 34
174.14 33669.8 7
177.1271 178569.7 41
179.1427 16172.5 3
189.1635 1235392.8 283
191.1424 22229.6 5
192.1505 278956.8 64
207.174 3171599.5 728
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