ACCESSION: MSBNK-RIKEN_NPDepo-NGA03108
RECORD_TITLE: 3-Dimethylaminoacetyl-5-methoxyindole; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Simple tryptamine alkaloids, Indole alkaloids

CH$NAME: 3-Dimethylaminoacetyl-5-methoxyindole
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₃H₁₆N₂O₂
CH$EXACT_MASS: 232.2847
CH$SMILES: COc1ccc2[nH]cc(C(=O)CN(C)C)c2c1
CH$IUPAC: InChI=1S/C13H16N2O2/c1-15(2)8-13(16)11-7-14-12-5-4-9(17-3)6-10(11)12/h4-7,14H,8H2,1-3H3
CH$LINK: CAS 16620-52-3
CH$LINK: CHEMSPIDER 19957786
CH$LINK: INCHIKEY LPMKRELFHFSDTK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10962766
CH$LINK: PUBCHEM CID:179552

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9100000000-e917e40d783ab0df38ee
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.3 1.38 1
  57.4 4.2 4
  57.5 9.97 9
  57.6 19.95 19
  57.7 35.31 35
  57.8 55.49 55
  57.9 76.65 76
  58.0 92.89 92
  58.1 100.0 99
  58.2 96.9 96
  58.3 83.38 83
  58.4 60.04 59
  58.5 32.1 32
  58.6 9.15 9
  58.7 0.0 0
  159.6 2.39 2
  159.7 3.92 3
  159.8 6.05 6
  159.9 8.45 8
  160.0 10.43 10
  160.1 11.48 11
  160.2 11.4 11
  160.3 10.04 10
  160.4 7.39 7
  160.5 4.07 4
  160.6 1.26 1
//