ACCESSION: MSBNK-UFZ-WANA019311C9CFPH
RECORD_TITLE: Cashmeran; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0a4i-0290000000-be607dc3642d6441ead1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0854 C6H11+ 1 83.0855 -1.98
93.0697 C7H9+ 1 93.0699 -1.87
95.0855 C7H11+ 1 95.0855 -0.1
107.0853 C8H11+ 1 107.0855 -2.42
109.1011 C8H13+ 1 109.1012 -0.64
119.0854 C9H11+ 1 119.0855 -1.36
121.1009 C9H13+ 1 121.1012 -2.03
123.0799 C8H11O+ 1 123.0804 -4.41
133.101 C10H13+ 1 133.1012 -1.69
135.1169 C10H15+ 1 135.1168 0.48
137.0958 C9H13O+ 1 137.0961 -1.93
147.1165 C11H15+ 1 147.1168 -2
149.1323 C11H17+ 1 149.1325 -1.47
151.1115 C10H15O+ 1 151.1117 -1.81
161.1322 C12H17+ 1 161.1325 -1.92
163.1481 C12H19+ 1 163.1481 0.05
165.1271 C11H17O+ 1 165.1274 -1.56
189.1635 C14H21+ 1 189.1638 -1.59
192.1506 C13H20O+ 1 192.1509 -1.64
207.1739 C14H23O+ 1 207.1743 -1.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
83.0854 12327.2 1
93.0697 31489.5 2
95.0855 17978.3 1
107.0853 26270.3 2
109.1011 26185.6 2
119.0854 67383.4 5
121.1009 30721.2 2
123.0799 17610.6 1
133.101 128297.1 10
135.1169 17735.9 1
137.0958 1359543.9 113
147.1165 72795.6 6
149.1323 32582.5 2
151.1115 194359.1 16
161.1322 15889.6 1
163.1481 12206 1
165.1271 33034.5 2
189.1635 797006 66
192.1506 43305.3 3
207.1739 11919840 999
//
