MassBank Record: BML80138

 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate; LC-APCI-QTOF; MS; NEGATIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit ( \n

RECORD_TITLE: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate; LC-APCI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.396

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$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.323 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0udi-0009000000-101f049c46b4615ee827 PK$NUM_PEAK: 1 PK$PEAK: m/z int. 303.1602235 504295 999 //

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