ACCESSION: MSBNK-Washington_State_Univ-BML00112
RECORD_TITLE: Laudanosine; 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 0.624

CH$NAME: Laudanosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.194008
CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: CAS 20412-65-1
CH$LINK: CHEMSPIDER 14792
CH$LINK: PUBCHEM CID:15548
CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-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 POSITIVE
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 4.567
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 206
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0591000000-130f858dc0d5c90c9a81
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  121.0609 36 15
  136.0521 30 12
  150.0651 32 13
  151.0747 445 183
  158.0726 87 36
  159.0805 59 24
  165.0884 177 73
  174.0684 92 38
  177.0902 38 16
  189.0913 684 281
  189.1314 21 9
  190.0863 27 11
  191.0923 32 13
  206.1174 2433 999
  206.1532 70 29
  206.1725 40 16
  206.1916 37 15
  206.2489 43 18
  264.1175 23 9
  280.1071 21 9
  284.1438 41 17
  295.1361 37 15
  296.1385 92 38
  312.1471 44 18
  327.1587 231 95
  358.201 184 76
//