ACCESSION: MSBNK-Washington_State_Univ-BML01287
RECORD_TITLE: 5-Methyltryptamine; 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 0.329

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 2.410
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 143
MS$FOCUSED_ION: PRECURSOR_M/Z 175.1230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-0900000000-d49245eb3745b003f956
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  114.9484 84 41
  115.054 137 67
  116.0613 51 25
  117.0558 52 25
  117.0667 24 12
  129.0701 23 11
  130.0631 42 20
  131.0849 176 86
  141.0697 60 29
  142.0605 52 25
  142.0669 44 21
  143.0727 2053 999
  143.1103 42 20
  143.183 21 10
  156.0794 42 20
  157.0857 94 46
  157.0923 65 32
  158.0958 1771 862
  158.1283 27 13
  158.1391 38 18
  158.1596 29 14
//