MassBank Record: BML01374

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1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01374
RECORD_TITLE: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate; 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 1.395

CH$NAME: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H24O4
CH$EXACT_MASS: 304.167459
CH$SMILES: CC1(C2CCC1(C(C2)OC(=O)C3=CC(=C(C=C3)O)OC)C)C
CH$IUPAC: InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3
CH$LINK: CHEMSPIDER 2219410
CH$LINK: PUBCHEM CID:2946267
CH$LINK: INCHIKEY KTOAGBIQQPGNIR-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 10.281
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1602
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0910000000-79abdfbeed3ddcc48f6d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  100.0822 25 5
  107.0139 5144 999
  107.0489 110 21
  107.0564 43 8
  107.0817 31 6
  107.1105 82 16
  107.2133 33 6
  108.021 33 6
  108.5444 35 7
  109.031 24 5
  122.0366 222 43
  123.001 61 12
  135.9417 34 7
  151.0022 2071 402
  151.0415 102 20
  151.1119 94 18
  152.0107 88 17
  171.8587 26 5
  246.5946 25 5
  260.289 23 4
  278.8015 21 4
  288.1372 894 174
  288.1718 57 11
  288.1931 51 10
//