ACCESSION: MSBNK-LCSB-LU065402
RECORD_TITLE: Cyclopamine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 654
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8047
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8046
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cyclopamine
CH$NAME: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₄₁NO₂
CH$EXACT_MASS: 411.3137
CH$SMILES: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
CH$IUPAC: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
CH$LINK: CAS 4449-51-8
CH$LINK: CHEBI 4021
CH$LINK: KEGG C10798
CH$LINK: PUBCHEM CID:442972
CH$LINK: INCHIKEY QASFUMOKHFSJGL-LAFRSMQTSA-N
CH$LINK: CHEMSPIDER 391275

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.350 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 412.321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8413201.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-03di-0300900000-32f0a9f8faa40dc60a09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.36
  70.0651 C4H8N+ 1 70.0651 -0.97
  81.0698 C6H9+ 1 81.0699 -0.92
  84.0808 C5H10N+ 1 84.0808 0.1
  85.0648 C5H9O+ 1 85.0648 -0.07
  93.0698 C7H9+ 1 93.0699 -0.52
  95.0856 C7H11+ 1 95.0855 0.25
  96.0808 C6H10N+ 1 96.0808 -0.25
  98.0964 C6H12N+ 1 98.0964 0.12
  99.0805 C6H11O+ 1 99.0804 0.12
  100.0755 C5H10NO+ 1 100.0757 -1.8
  102.0913 C5H12NO+ 1 102.0913 0.02
  105.0699 C8H9+ 1 105.0699 0.21
  107.0857 C8H11+ 1 107.0855 1.21
  109.1012 C8H13+ 1 109.1012 0.28
  110.0964 C7H12N+ 1 110.0964 -0.15
  112.0757 C6H10NO+ 1 112.0757 0.41
  114.0914 C6H12NO+ 1 114.0913 0.2
  119.0855 C9H11+ 1 119.0855 -0.33
  121.1014 C9H13+ 1 121.1012 1.7
  124.1121 C8H14N+ 1 124.1121 -0.19
  125.0962 C8H13O+ 1 125.0961 1.05
  126.1277 C8H16N+ 1 126.1277 0.11
  131.0857 C10H11+ 1 131.0855 1.06
  133.1011 C10H13+ 1 133.1012 -0.4
  135.1168 C10H15+ 1 135.1168 -0.13
  140.107 C8H14NO+ 1 140.107 0.06
  142.1227 C8H16NO+ 1 142.1226 0.74
  143.0855 C11H11+ 1 143.0855 0.12
  145.1012 C11H13+ 1 145.1012 -0.16
  147.1167 C11H15+ 1 147.1168 -0.53
  151.1117 C10H15O+ 1 151.1117 -0.38
  157.1011 C12H13+ 1 157.1012 -0.31
  159.1168 C12H15+ 1 159.1168 0.02
  161.1325 C12H17+ 1 161.1325 0.16
  163.1119 C11H15O+ 1 163.1117 1.18
  171.1172 C13H15+ 1 171.1168 2.09
  173.1325 C13H17+ 1 173.1325 0.08
  183.1168 C14H15+ 1 183.1168 -0.2
  185.1328 C14H17+ 1 185.1325 1.57
  195.1169 C15H15+ 1 195.1168 0.44
  197.1325 C15H17+ 1 197.1325 0.02
  209.1323 C16H17+ 1 209.1325 -0.78
  211.1479 C16H19+ 1 211.1481 -0.86
  213.1638 C16H21+ 1 213.1638 -0.01
  223.1479 C17H19+ 1 223.1481 -1.12
  239.1791 C18H23+ 1 239.1794 -1.29
  251.1799 C19H23+ 1 251.1794 1.82
  253.1953 C19H25+ 1 253.1951 0.76
  271.2053 C19H27O+ 1 271.2056 -1.39
  279.2104 C21H27+ 1 279.2107 -1.24
  281.1903 C20H25O+ 1 281.19 1.01
  287.2004 C19H27O2+ 1 287.2006 -0.58
  295.2061 C21H27O+ 1 295.2056 1.49
  297.2213 C21H29O+ 1 297.2213 0.07
  299.2367 C21H31O+ 1 299.2369 -0.71
  321.2215 C23H29O+ 1 321.2213 0.57
  335.2374 C24H31O+ 1 335.2369 1.45
  359.2731 C27H35+ 1 359.2733 -0.63
  377.2841 C27H37O+ 1 377.2839 0.47
  394.3107 C27H40NO+ 1 394.3104 0.69
  395.2952 C27H39O2+ 1 395.2945 1.76
  412.3212 C27H42NO2+ 1 412.321 0.43
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  67.0542 52994.2 7
  70.0651 11384.2 1
  81.0698 24284.2 3
  84.0808 288807.5 41
  85.0648 58397.4 8
  93.0698 6965.2 1
  95.0856 12845.8 1
  96.0808 29835.1 4
  98.0964 46556.5 6
  99.0805 14681.1 2
  100.0755 10143.9 1
  102.0913 178345.5 25
  105.0699 9112.6 1
  107.0857 19193.7 2
  109.1012 406874.3 58
  110.0964 8869.1 1
  112.0757 41801 6
  114.0914 728054.3 105
  119.0855 7284.9 1
  121.1014 18251.4 2
  124.1121 26229.3 3
  125.0962 8139.1 1
  126.1277 442829.3 64
  131.0857 7140.1 1
  133.1011 67265.6 9
  135.1168 16574.9 2
  140.107 32130.1 4
  142.1227 23365 3
  143.0855 8516.2 1
  145.1012 30482.4 4
  147.1167 17024.1 2
  151.1117 31036.9 4
  157.1011 29652.3 4
  159.1168 41645.6 6
  161.1325 21987.1 3
  163.1119 9716.5 1
  171.1172 23214.5 3
  173.1325 29136.3 4
  183.1168 9550.1 1
  185.1328 15439.1 2
  195.1169 7641.3 1
  197.1325 13292.3 1
  209.1323 7599.9 1
  211.1479 9349.3 1
  213.1638 69529.2 10
  223.1479 7444.5 1
  239.1791 7649.1 1
  251.1799 10970.2 1
  253.1953 43142.2 6
  271.2053 9500.2 1
  279.2104 29810.3 4
  281.1903 8542.5 1
  287.2004 16570.5 2
  295.2061 7230.4 1
  297.2213 48838.8 7
  299.2367 11833.4 1
  321.2215 82480.2 11
  335.2374 46640.4 6
  359.2731 8287.2 1
  377.2841 88980.1 12
  394.3107 157607.8 22
  395.2952 10426.9 1
  412.3212 6895165 999
//