ACCESSION: MSBNK-UFZ-WANA019313D9F1PH
RECORD_TITLE: Cashmeran; 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$NAME: Cashmeran
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a4r-0890000000-c56e8aa6825e507c0507
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0696 C5H9+ 1 69.0699 -3.83
  79.0544 C6H7+ 1 79.0542 2.48
  81.0697 C6H9+ 1 81.0699 -2.15
  83.0853 C6H11+ 1 83.0855 -3.26
  91.0541 C7H7+ 1 91.0542 -1.81
  93.0697 C7H9+ 1 93.0699 -2.28
  95.0853 C7H11+ 1 95.0855 -1.94
  105.0698 C8H9+ 1 105.0699 -0.5
  107.0853 C8H11+ 1 107.0855 -2.35
  109.0644 C7H9O+ 1 109.0648 -3.71
  109.101 C8H13+ 1 109.1012 -2.04
  119.0853 C9H11+ 1 119.0855 -2.32
  121.1009 C9H13+ 1 121.1012 -2.47
  123.0802 C8H11O+ 1 123.0804 -1.94
  123.1166 C9H15+ 1 123.1168 -1.94
  125.0961 C8H13O+ 1 125.0961 0.34
  133.1009 C10H13+ 1 133.1012 -1.92
  135.1166 C10H15+ 1 135.1168 -1.78
  137.0958 C9H13O+ 1 137.0961 -2.37
  147.1165 C11H15+ 1 147.1168 -2.32
  149.1322 C11H17+ 1 149.1325 -2.19
  151.1114 C10H15O+ 1 151.1117 -2.41
  161.1321 C12H17+ 1 161.1325 -2.4
  163.1477 C12H19+ 1 163.1481 -2.75
  165.127 C11H17O+ 1 165.1274 -2.39
  177.1268 C12H17O+ 1 177.1274 -3.48
  189.1634 C14H21+ 1 189.1638 -1.99
  191.1428 C13H19O+ 1 191.143 -1.42
  192.1505 C13H20O+ 1 192.1509 -1.88
  207.1739 C14H23O+ 1 207.1743 -2.24
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  69.0696 36158.8 3
  79.0544 14076.1 1
  81.0697 53939.5 5
  83.0853 34469.6 3
  91.0541 16008 1
  93.0697 106728.8 11
  95.0853 102985.7 10
  105.0698 21231.4 2
  107.0853 96011 9
  109.0644 25109.9 2
  109.101 166485.6 17
  119.0853 280338.7 28
  121.1009 161969.6 16
  123.0802 92065 9
  123.1166 22849.1 2
  125.0961 12305.6 1
  133.1009 454420 46
  135.1166 79277.6 8
  137.0958 4483694 462
  147.1165 349228.9 36
  149.1322 82839.7 8
  151.1114 773379.9 79
  161.1321 103768.4 10
  163.1477 31031.3 3
  165.127 128752.7 13
  177.1268 46429.6 4
  189.1634 1875803.2 193
  191.1428 18089.3 1
  192.1505 191629.2 19
  207.1739 9676691 999
//