ACCESSION: MSBNK-UFZ-WANA029001AD6CPH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 10%; 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$NAME: 4-Methylbenzylidene camphor
CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₂O
CH$EXACT_MASS: 254.167065324
CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1
CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3
CH$LINK: CAS 36861-47-9
CH$LINK: PUBCHEM CID:37563
CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21230038
CH$LINK: COMPTOX DTXSID8047896

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$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 13.561 min

MS$FOCUSED_ION: BASE_PEAK 255.1746
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20801692
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$SPLASH: splash10-0a4i-0090000000-53bf423c73002e0749e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0646 C6H9O+ 1 97.0648 -1.96
  111.0803 C7H11O+ 1 111.0804 -1.64
  157.1007 C12H13+ 1 157.1012 -3.33
  171.116 C13H15+ 1 171.1168 -4.68
  185.0964 C13H13O+ 1 185.0961 1.59
  197.1327 C15H17+ 1 197.1325 1.14
  199.1122 C14H15O+ 1 199.1117 2.11
  211.1475 C16H19+ 1 211.1481 -3.18
  213.1271 C15H17O+ 1 213.1274 -1.52
  227.1796 C17H23+ 1 227.1794 0.74
  237.1633 C18H21+ 1 237.1638 -2.02
  255.1738 C18H23O+ 1 255.1743 -2.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.0646 3897.9 1
  111.0803 9718.4 3
  157.1007 10006.6 3
  171.116 3941.2 1
  185.0964 4815.6 1
  197.1327 3782.6 1
  199.1122 4941.8 1
  211.1475 3957.6 1
  213.1271 4280.7 1
  227.1796 4794.7 1
  237.1633 25045.9 9
  255.1738 2775793.5 999
//