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MassBank Record: BML01372

1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01372
RECORD_TITLE: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 303
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1602
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udr-0179000000-9ebbb3600cd58fa7a70f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  107.0145 485 54
  119.0353 40 4
  122.0389 56 6
  135.7203 39 4
  151.0031 657 73
  151.0421 31 3
  153.1269 42 5
  166.0275 67 7
  167.0355 49 5
  186.7243 31 3
  219.5073 28 3
  261.1379 23 3
  261.154 23 3
  287.9212 25 3
  288.1358 6768 756
  288.1814 219 24
  288.2186 69 8
  288.2532 62 7
  288.291 85 9
  288.3292 40 4
  288.3562 22 2
  288.4136 37 4
  288.499 36 4
  288.5339 23 3
  288.5682 21 2
  288.6477 48 5
  288.7034 41 5
  288.7692 48 5
  288.8102 21 2
  288.8616 24 3
  288.9028 22 2
  289.0683 35 4
  289.1254 29 3
  291.2839 20 2
  293.6414 22 2
  293.8393 31 3
  297.0669 36 4
  303.1152 23 3
  303.1591 8942 999
//

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