ACCESSION: MSBNK-Washington_State_Univ-BML00487
RECORD_TITLE: Rauwolscine; 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 0.448

CH$NAME: Rauwolscine
CH$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+/m1/s1
CH$LINK: CAS 131-03-3
CH$LINK: CHEMSPIDER 558737
CH$LINK: PUBCHEM CID:643606
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-DIRVCLHFSA-N
CH$LINK: COMPTOX DTXSID2045608

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 3.301
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$SPLASH: splash10-0006-0900000000-ce96197c5d53cfd2f61c
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  105.0654 47 10
  106.0615 74 15
  108.0827 105 22
  111.0453 28 6
  115.0513 146 30
  117.0347 46 10
  117.0694 631 131
  119.0489 32 7
  119.0808 26 5
  122.0952 25 5
  123.0842 32 7
  127.0533 325 67
  128.0496 38 8
  128.0571 29 6
  130.0628 113 23
  131.0729 94 20
  132.0785 62 13
  134.0947 313 65
  135.0447 32 7
  139.0687 25 5
  139.575 25 5
  142.0626 32 7
  143.0719 414 86
  144.0801 4812 999
  144.1164 196 41
  144.1475 75 16
  144.1675 52 11
  144.1913 78 16
  144.24 27 6
  145.0289 45 9
  145.0656 28 6
  146.1037 26 5
  147.1044 56 12
  150.0927 26 5
  152.1065 49 10
  154.0594 39 8
  156.0795 26 5
  158.0947 184 38
  162.09 169 35
  164.1032 52 11
  167.0753 28 6
  168.0757 82 17
  170.0964 40 8
  174.089 56 12
  180.1005 133 28
  181.0804 27 6
  181.0939 31 6
  192.101 222 46
  194.094 45 9
  194.117 223 46
  194.1423 28 6
  205.0928 29 6
  206.0916 35 7
  206.114 58 12
  207.1088 30 6
  208.1088 70 15
  209.119 60 12
  212.1259 66 14
  220.115 26 5
  224.127 93 19
  231.0935 39 8
  234.1264 33 7
  245.1202 40 8
  248.1458 94 20
  260.1357 35 7
  278.1498 42 9
//