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MassBank Record: BML00504

Rauwolscine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML00504
RECORD_TITLE: Rauwolscine; LC-ESI-QTOF; MS2; CE 20 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 0.451

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 NEGATIVE
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 3.317
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 353
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1870
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0229000000-95201c003829c3584096
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  109.2609 36 15
  133.0254 25 10
  135.0372 55 23
  144.0833 21 9
  146.6551 27 11
  152.0541 32 13
  154.0674 24 10
  168.0704 34 14
  169.0752 99 42
  178.0783 55 23
  181.0796 31 13
  183.1009 29 12
  191.0563 421 177
  191.091 31 13
  208.5752 36 15
  212.2675 22 9
  221.092 27 11
  221.1067 27 11
  238.6013 40 17
  275.1588 29 12
  276.5655 40 17
  277.1739 95 40
  292.8954 45 19
  293.1668 604 254
  293.2197 41 17
  293.6893 25 10
  303.147 333 140
  303.1718 35 15
  303.1905 27 11
  319.1445 27 11
  321.1596 695 292
  321.2297 29 12
  321.3305 24 10
  330.15 25 10
  353.1852 2380 999
//

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