ACCESSION: MSBNK-RIKEN_NPDepo-NGA03105
RECORD_TITLE: 3-Dimethylaminoacetyl-5-methoxyindole; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-053r-7090000000-e5b4fc7796cde2d74f7b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.2 0.59 0
  57.3 1.75 1
  57.4 4.54 4
  57.5 9.52 9
  57.6 17.6 17
  57.7 29.97 29
  57.8 46.45 46
  57.9 64.1 64
  58.0 78.19 78
  58.1 84.92 84
  58.2 82.82 82
  58.3 71.76 71
  58.4 52.59 52
  58.5 29.29 29
  58.6 9.28 9
  58.7 0.02 0
  232.3 0.4 0
  232.4 3.02 3
  232.5 8.74 8
  232.6 17.14 17
  232.7 27.88 27
  232.8 42.15 42
  232.9 60.79 60
  233.0 80.63 80
  233.1 95.17 95
  233.2 100.0 99
  233.3 94.54 94
  233.4 78.8 78
  233.5 53.54 53
  233.6 25.15 25
  233.7 4.14 4
//