ACCESSION: MSBNK-Keio_Univ-KO003760
RECORD_TITLE: Pseudopelletierine; LC-ESI-QQ; MS2; CE:30 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 P054

CH$NAME: Pseudopelletierine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₅NO
CH$EXACT_MASS: 153.11536
CH$SMILES: O=C(C1)CC(C2)N(C)C(CC2)1
CH$IUPAC: InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
CH$LINK: CAS 552-70-5
CH$LINK: KEGG C10865
CH$LINK: NIKKAJI J14.215H
CH$LINK: PUBCHEM SID:13048
CH$LINK: INCHIKEY RHWSKVCZXBAWLZ-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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f6t-9500000000-a1059f707d6bff937578
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.900 69307.0 5
  55.200 64356.5 5
  58.100 123762.5 9
  67.300 99010.0 7
  67.800 153465.5 11
  68.900 44554.5 3
  70.000 5732679.0 419
  71.200 44554.5 3
  72.900 34653.5 3
  74.700 19802.0 1
  77.000 198020.0 14
  78.100 133663.5 10
  79.000 356436.0 26
  80.900 574258.0 42
  82.100 123762.5 9
  83.100 227723.0 17
  84.100 44554.5 3
  91.100 485149.0 35
  94.200 1222773.5 89
  95.000 2871290.0 210
  96.200 13678231.5 999
  96.900 1004951.5 73
  105.300 89109.0 7
  106.500 19802.0 1
  108.000 74257.5 5
  109.300 59406.0 4
  110.200 44554.5 3
  112.100 4539608.5 332
  119.000 64356.5 5
  135.600 59406.0 4
  137.300 168317.0 12
  154.300 10430703.5 762
//