MassBank MassBank Search Contents Download

MassBank Record: BML00904

4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00904
RECORD_TITLE: 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.453

CH$NAME: 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30O4
CH$EXACT_MASS: 358.214409
CH$SMILES: CC1=CCC(C(=CC(C(CCC1)(C)C)O)C)OC(=O)C2=CC=C(C=C2)O
CH$IUPAC: InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3
CH$LINK: CHEMSPIDER 2574483
CH$LINK: PUBCHEM CID:3327183
CH$LINK: INCHIKEY JDZBITULCWBIMC-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.662
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 357.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-0910000000-6239d22b0bcf5a641fba
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  121.0983 27 6
  136.0163 818 181
  137.0239 4521 999
  137.0611 126 28
  137.0754 54 12
  137.0934 29 6
  137.132 50 11
  137.4603 29 6
  149.0962 3563 787
  149.1318 125 28
  149.155 50 11
  149.1809 23 5
  149.2095 42 9
  201.1657 104 23
  219.1745 1200 265
  219.2182 67 15
  295.2 27 6
  357.2077 132 29
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze