ACCESSION: MSBNK-Washington_State_Univ-BML00930
RECORD_TITLE: methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate; LC-ESI-QTOF; MS2; CE 40 ev; [M]+
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 0.553

CH$NAME: methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.194
CH$SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
CH$LINK: CAS 146-48-5
CH$LINK: CHEMSPIDER 8622
CH$LINK: PUBCHEM CID:8969
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-SCYLSFHTSA-N
CH$LINK: COMPTOX DTXSID9040130

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 4.060
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 144
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-006c31a4f73aa1aee2e4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  106.0654 174 48
  115.0525 197 55
  116.0552 25 7
  117.0691 499 139
  118.0656 21 6
  127.053 181 50
  128.0589 42 12
  129.0714 34 9
  130.0653 70 19
  131.0695 21 6
  132.074 26 7
  133.0861 21 6
  134.0934 285 79
  136.0626 24 7
  142.0667 21 6
  143.0722 211 59
  144.0801 3598 999
  144.1159 131 36
  144.133 41 11
  144.1638 33 9
  144.1915 58 16
  144.5025 20 6
  145.062 23 6
  152.1034 34 9
  157.0862 22 6
  158.0958 77 21
  162.0908 98 27
  180.1004 77 21
  181.0881 21 6
  186.0847 35 10
  194.1206 117 32
  196.1108 21 6
  206.0906 60 17
  207.1039 40 11
  212.1268 156 43
  220.1078 34 9
  224.1208 23 6
  231.1021 32 9
  245.114 24 7
  248.1416 28 8
  260.1482 30 8
//