ACCESSION: MSBNK-Washington_State_Univ-BML00919
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 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.060
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$SPLASH: splash10-06r6-0945000000-a0b8414fd9d523efc9bc
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  106.0651 35 5
  114.37 43 6
  115.0529 36 5
  117.0703 82 12
  127.0524 74 11
  128.0488 28 4
  130.0638 30 4
  131.0855 24 4
  132.0765 31 5
  134.0925 42 6
  134.0999 111 16
  143.0733 76 11
  144.0798 6850 999
  144.1141 222 32
  144.1249 33 5
  144.1365 138 20
  144.1644 73 11
  144.1915 100 15
  144.252 30 4
  144.2764 22 3
  144.3361 20 3
  144.4759 28 4
  144.5316 21 3
  144.5663 23 3
  144.835 20 3
  144.8892 21 3
  146.0915 25 4
  158.0968 47 7
  162.0884 97 14
  177.0839 40 6
  180.1026 179 26
  186.0855 35 5
  191.9406 29 4
  192.1031 21 3
  194.118 205 30
  194.1277 25 4
  195.1062 20 3
  198.1073 29 4
  206.1419 20 3
  208.109 28 4
  212.1271 3502 511
  212.1704 167 24
  212.26 42 6
  212.4693 24 4
  212.7911 38 6
  213.1838 22 3
  222.1167 23 3
  224.1265 570 83
  226.1381 71 10
  248.1524 43 6
  250.1275 25 4
  260.1561 26 4
  282.1554 20 3
  288.1384 23 3
  290.1384 25 4
  294.1483 143 21
  306.1463 24 4
  308.1683 30 4
  312.1468 26 4
  326.1771 119 17
  337.1838 25 4
  338.1764 66 10
  355.0322 22 3
  355.1524 24 4
  355.1995 5512 804
//