ACCESSION: MSBNK-Keio_Univ-KO003099
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:20 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 H027

CH$NAME: Harmaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄N₂O
CH$EXACT_MASS: 214.11061
CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1
CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
CH$LINK: CAS 304-21-2
CH$LINK: KEGG C06536
CH$LINK: NIKKAJI J11.607F
CH$LINK: PUBCHEM SID:8766
CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-75ddc3ae5ca04ada1558
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  38.700 19802.0 1
  41.200 39604.0 1
  57.100 24752.5 1
  58.200 39604.0 1
  61.200 29703.0 1
  63.000 138614.0 1
  68.200 64356.5 1
  70.700 39604.0 1
  75.900 297030.0 1
  77.200 59406.0 1
  78.700 39604.0 1
  80.700 84158.5 1
  84.200 24752.5 1
  90.900 29703.0 1
  95.000 19802.0 1
  97.100 49505.0 1
  98.700 39604.0 1
  105.100 1589110.5 7
  106.900 74257.5 1
  108.900 143564.5 1
  110.000 29703.0 1
  115.300 19802.0 1
  119.400 19802.0 1
  121.200 64356.5 1
  122.800 29703.0 1
  127.400 69307.0 1
  132.800 44554.5 1
  136.800 34653.5 1
  137.300 64356.5 1
  143.100 54455.5 1
  144.200 14851.5 1
  146.100 39604.0 1
  147.000 148515.0 1
  147.800 39604.0 1
  150.200 341584.5 1
  151.100 1138615.0 5
  152.000 89109.0 1
  154.600 44554.5 1
  157.000 84158.5 1
  160.400 19802.0 1
  166.200 19802.0 1
  168.400 24752.5 1
  170.800 29703.0 1
  172.200 361386.5 2
  174.000 3752479.0 16
  179.200 148515.0 1
  180.000 54455.5 1
  183.300 391089.5 2
  184.500 19802.0 1
  185.200 54455.5 1
  186.400 39604.0 1
  197.300 193069.5 1
  198.200 11618823.5 48
  200.300 2861389.0 12
  215.300 240133903.5 999
//