ACCESSION: MSBNK-Washington_State_Univ-BML01281
RECORD_TITLE: 5-Methyltryptamine; LC-ESI-QTOF; MS2; CE 10 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 0.329

CH$NAME: 5-Methyltryptamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄N₂
CH$EXACT_MASS: 174.115698
CH$SMILES: CC1=CC2=C(C=C1)NC=C2CCN
CH$IUPAC: InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
CH$LINK: CAS 55795-89-6
CH$LINK: CHEMSPIDER 14987
CH$LINK: PUBCHEM CID:15760
CH$LINK: INCHIKEY PYOUAIQXJALPKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10171250

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 2.410
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 158
MS$FOCUSED_ION: PRECURSOR_M/Z 175.1230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-550f165f81a130339508
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  101.0079 33 7
  114.9476 129 28
  115.0513 33 7
  116.0636 24 5
  130.064 31 7
  131.0869 34 7
  132.9567 41 9
  143.073 301 66
  158.0955 4529 999
  158.1317 130 29
  158.1492 38 8
  158.1572 30 7
  158.1749 34 7
  158.2108 50 11
  159.095 25 6
//