ACCESSION: MSBNK-RIKEN_NPDepo-NGA03106
RECORD_TITLE: 3-Dimethylaminoacetyl-5-methoxyindole; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-9010000000-acd8f05214c3553f24a4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.2 0.29 0
  57.3 1.29 1
  57.4 4.51 4
  57.5 11.05 11
  57.6 21.83 21
  57.7 37.65 37
  57.8 57.73 57
  57.9 78.15 78
  58.0 93.4 93
  58.1 100.0 99
  58.2 97.06 96
  58.3 83.96 83
  58.4 60.96 60
  58.5 33.16 33
  58.6 10.02 10
  58.7 0.0 0
  232.5 0.97 0
  232.6 2.17 2
  232.7 4.36 4
  232.8 7.77 7
  232.9 11.97 11
  233.0 15.79 15
  233.1 18.21 18
  233.2 18.92 18
  233.3 17.93 17
  233.4 14.91 14
  233.5 9.89 9
  233.6 4.36 4
  233.7 0.5 0
//