ACCESSION: MSBNK-Keio_Univ-KO003761
RECORD_TITLE: Pseudopelletierine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9000000000-aa37208665132cd7d2c8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.200 24752.5 2
  43.200 118812.0 11
  43.900 74257.5 7
  45.000 69307.0 7
  55.100 455446.0 44
  58.300 242574.5 23
  67.000 212871.5 20
  68.200 475248.0 46
  68.800 94059.5 9
  70.000 10425753.0 999
  77.300 500000.5 48
  78.000 683169.0 65
  78.900 663367.0 64
  81.100 767327.5 74
  82.100 351485.5 34
  83.300 212871.5 20
  84.000 84158.5 8
  91.100 331683.5 32
  92.800 29703.0 3
  94.100 1074258.5 103
  95.300 891090.0 85
  96.100 4346539.0 416
  97.000 594060.0 57
  105.100 29703.0 3
  108.800 34653.5 3
  112.200 1034654.5 99
  154.400 519802.5 50
//