ACCESSION: MSBNK-Keio_Univ-KO003406
RECORD_TITLE: 5-Methoxytryptamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M040

CH$NAME: 5-Methoxytryptamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄N₂O
CH$EXACT_MASS: 190.11061
CH$SMILES: COC1=CC2=C(C=C1)NC=C2CCN
CH$IUPAC: InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
CH$LINK: CAS 608-07-1
CH$LINK: KEGG C05659
CH$LINK: NIKKAJI J7.009B
CH$LINK: PUBCHEM SID:7970
CH$LINK: INCHIKEY JTEJPPKMYBDEMY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60209638

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-681db2dba8d9bd408a39
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.800 24752.5 1
  55.000 34653.5 1
  57.900 19802.0 1
  62.100 19802.0 1
  65.100 277228.0 7
  67.200 19802.0 1
  76.300 108911.0 3
  77.000 1133664.5 27
  78.100 2712874.0 65
  79.100 292079.5 7
  80.000 163366.5 4
  81.300 19802.0 1
  88.700 128713.0 3
  89.100 767327.5 19
  90.100 896040.5 22
  91.000 1920794.0 46
  91.900 113861.5 3
  95.200 29703.0 1
  102.100 207921.0 5
  103.200 3707924.5 89
  104.200 2599012.5 63
  105.100 2792082.0 67
  106.400 79208.0 2
  107.000 183168.5 4
  107.900 59406.0 1
  114.000 301980.5 7
  115.300 3900994.0 94
  116.200 1569308.5 38
  117.200 2539606.5 61
  118.300 569307.5 14
  119.000 108911.0 3
  120.900 44554.5 1
  126.200 34653.5 1
  127.100 207921.0 5
  128.100 925743.5 22
  129.200 306931.0 7
  130.200 41430734.5 999
  131.200 10841595.0 261
  132.100 623763.0 15
  133.200 242574.5 6
  134.000 49505.0 1
  140.200 168317.0 4
  141.300 326733.0 8
  142.300 1975249.5 48
  143.100 3747528.5 90
  144.200 188119.0 5
  146.100 183168.5 4
  147.100 74257.5 2
  156.100 19802.0 1
  158.200 1262377.5 30
  159.100 1643566.0 40
  173.100 59406.0 1
  174.200 49505.0 1
//