ACCESSION: MSBNK-Washington_State_Univ-BML01293
RECORD_TITLE: 5-Methyltryptamine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 115
MS$FOCUSED_ION: PRECURSOR_M/Z 175.1230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-0900000000-c7095e16297e12780389
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  101.0418 25 22
  103.054 69 61
  103.058 33 29
  105.0654 22 20
  114.0437 32 28
  115.0539 1124 999
  115.0791 21 19
  115.0913 25 22
  116.0612 383 340
  117.0578 443 394
  127.056 27 24
  128.0488 110 98
  128.057 24 21
  129.0707 26 23
  130.0657 205 182
  131.0727 35 31
  140.0477 36 32
  141.0572 37 33
  142.0646 542 482
  142.1001 22 20
  143.0722 973 865
  156.0798 159 141
  157.0811 21 19
  157.0889 41 36
  158.095 27 24
//