ACCESSION: MSBNK-Washington_State_Univ-BML00786
RECORD_TITLE: Lagochiline; LC-ESI-QTOF; MS2; CE 10 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 1.143

CH$NAME: Lagochiline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₆O₅
CH$EXACT_MASS: 356.256274
CH$SMILES: CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)C
CH$IUPAC: InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3
CH$LINK: CHEMSPIDER 2723774
CH$LINK: PUBCHEM CID:3482911
CH$LINK: INCHIKEY XYPPDQHBNJURHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30392905

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.375
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 357.2636
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0079-0694000000-657195cf53c3d39878e1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.0845 26 236
  137.0972 30 272
  149.1347 61 554
  167.1015 27 245
  175.1461 48 436
  185.1151 92 836
  185.131 37 336
  187.1482 43 391
  207.1356 25 227
  207.1624 25 227
  213.1648 39 354
  217.1628 24 218
  227.178 22 200
  227.1927 20 182
  241.1991 31 282
  255.2075 48 436
  267.2105 30 272
  273.2213 104 945
  285.2155 86 781
  291.2261 24 218
  303.2261 110 999
  309.2367 45 409
  321.2352 95 863
//