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MassBank Record: BML00028

Methyllycaconitine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00028
RECORD_TITLE: Methyllycaconitine; 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 0.827

CH$NAME: Methyllycaconitine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C37H50N2O10
CH$EXACT_MASS: 682.346546
CH$SMILES: CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
CH$IUPAC: InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
CH$LINK: CAS 21019-30-7
CH$LINK: CHEMSPIDER 432814
CH$LINK: PUBCHEM CID:494471
CH$LINK: INCHIKEY XLTANAWLDBYGFU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30333252

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 6.075
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 683
MS$FOCUSED_ION: PRECURSOR_M/Z 683.3538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00lr-0221019000-c49ec5e574d88f0cdefe
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  108.0793 797 223
  121.0734 45 13
  121.084 47 13
  122.0953 444 124
  124.1112 42 12
  138.089 53 15
  151.0714 60 17
  159.0871 42 12
  162.1285 40 11
  178.0793 37 10
  188.1028 39 11
  193.0982 58 16
  216.0648 1342 375
  216.1311 40 11
  217.1 53 15
  219.1157 54 15
  221.1142 42 12
  223.1134 55 15
  231.0974 48 13
  233.1358 50 14
  251.1367 40 11
  277.1291 46 13
  322.1839 38 11
  336.1822 114 32
  340.2291 73 20
  353.1472 39 11
  354.207 102 29
  358.2288 49 14
  368.223 61 17
  386.2332 312 87
  515.2603 38 11
  541.2579 91 25
  559.2792 74 21
  569.2689 103 29
  573.3003 131 37
  587.2634 131 37
  591.2899 68 19
  601.2888 141 39
  605.3168 127 35
  605.3462 75 21
  619.3016 506 141
  619.3526 53 15
  633.3075 136 38
  651.3226 540 151
  651.3664 51 14
  665.3401 74 21
  683.3514 3575 999
  683.4693 101 28
  683.5247 40 11
  683.9514 40 11
  684.0256 39 11
  684.3472 72 20
  684.4309 37 10
//

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