ACCESSION: MSBNK-EPA-ENTACT_AGILENT000066
RECORD_TITLE: Cyclopamine; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Cyclopamine
CH$NAME: DTXSID6043709
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₁NO₂
CH$EXACT_MASS: 411.3137295599
CH$SMILES: CC12CCC(O)CC1=CCC1C2CC2C1CCC1(OC3CC(C)CNC3C1C)C=2C
CH$IUPAC: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3
CH$LINK: CAS 4449-51-8
CH$LINK: INCHIKEY QASFUMOKHFSJGL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:442972

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 412.3210060116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0000900000-4275b9eb43e3d864c7a5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  84.080776 1.610902 16
  109.101177 2.884342 28
  114.09134 4.248961 42
  126.127726 2.403602 24
  394.310441 1.121026 11
  412.321006 100.000002 999
//