ACCESSION: MSBNK-Washington_State_Univ-BML00582
RECORD_TITLE: Corynanthine; 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 0.567

CH$NAME: Corynanthine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.194343
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$LINK: CAS 483-10-3
CH$LINK: CHEMSPIDER 83744
CH$LINK: PUBCHEM CID:92766
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-DKJBZYCGSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.180
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 355.2016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-317a108a3648d9556cd7
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  105.073 40 12
  106.0631 23 7
  107.0854 32 9
  110.0947 33 10
  115.052 113 33
  115.0657 24 7
  117.0683 408 118
  117.0988 20 6
  118.0641 33 10
  119.0788 23 7
  127.0549 159 46
  128.0498 52 15
  130.0645 104 30
  132.0808 49 14
  134.0977 119 34
  136.1089 53 15
  136.1171 27 8
  143.0721 210 61
  144.0797 3453 999
  144.1131 81 23
  144.1348 50 14
  144.1913 53 15
  145.0568 25 7
  152.1048 86 25
  156.0837 33 10
  158.0942 33 10
  162.0889 131 38
  164.1114 22 6
  168.0736 38 11
  178.0888 21 6
  180.0984 112 32
  192.0963 38 11
  194.1165 55 16
  206.0929 34 10
  208.1123 34 10
  212.1268 181 52
  218.0958 42 12
  220.108 41 12
  224.1289 55 16
  232.1064 25 7
  248.1377 21 6
  260.1381 23 7
//