ACCESSION: MSBNK-EPA-ENTACT_AGILENT000064
RECORD_TITLE: Cyclopamine; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0ce9-5900000000-ed0f97015bdfd769a4ae
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  41.038577 3.836066 38
  43.017841 3.607399 36
  43.054227 9.538241 95
  44.049476 1.152857 11
  55.054227 7.78358 77
  57.069877 4.234947 42
  58.065126 1.191195 11
  67.054227 62.506311 624
  69.033491 1.073872 10
  69.069877 3.93913 39
  70.065126 8.18987 81
  77.038577 1.007047 10
  79.054227 4.750222 47
  81.057301 1.411612 14
  81.069877 23.636201 236
  82.065126 1.246955 12
  83.049141 3.620744 36
  84.080776 49.799481 497
  84.114481 1.052453 10
  85.064791 27.118272 270
  91.054227 4.305464 43
  93.069877 6.267425 62
  95.085527 4.803191 47
  96.080776 7.375444 73
  97.064791 1.003609 10
  98.096426 4.637811 46
  100.07569 2.035399 20
  102.09134 12.136204 121
  105.069877 9.860067 98
  107.085527 11.741283 117
  109.101177 99.999997 999
  110.096426 1.846124 18
  112.07569 7.220057 72
  114.09134 87.184999 870
  114.127726 2.018436 20
  117.069877 2.487417 24
  119.085527 7.201778 71
  121.101177 5.601325 55
  124.112076 3.402522 33
  125.096091 1.453713 14
  126.127726 19.733212 197
  129.069877 1.717231 17
  131.085527 5.068765 50
  133.101177 18.088178 180
  135.116827 3.64822 36
  140.10699 4.597856 45
  142.077702 1.79783 17
  143.085527 5.782251 57
  145.101177 16.69384 166
  147.116827 5.121337 51
  151.111742 1.983588 19
  155.085527 2.505766 25
  157.101177 19.62357 196
  159.116827 15.32722 153
  161.132477 5.832514 58
  163.111742 1.380018 13
  169.101177 2.866121 28
  171.116827 12.391027 123
  173.132477 5.805181 57
  181.101177 1.745426 17
  183.116827 4.665842 46
  185.132477 5.013931 50
  187.148127 1.348822 13
  195.116827 3.687643 36
  197.132477 6.383424 63
  199.148127 2.499423 24
  209.132477 3.016026 30
  211.148127 3.639261 36
  213.163777 9.845052 98
  223.148127 1.984334 19
  225.163777 1.309784 13
  237.163777 1.99263 19
  239.179427 1.7721 17
  251.179427 1.737326 17
  253.195077 2.458307 24
  279.210727 2.931905 29
  281.226377 1.129743 11
  287.200557 1.486372 14
  295.205642 1.455097 14
  297.221292 1.929249 19
  321.221292 5.812276 58
  335.236942 1.411946 14
  377.283892 2.663574 26
  394.310441 4.963327 49
  412.321006 14.630159 146
//