ACCESSION: MSBNK-LCSB-LU040852
RECORD_TITLE: Forskolin; 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 408
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4849
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4847
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Forskolin
CH$NAME: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₄O₇
CH$EXACT_MASS: 410.2305
CH$SMILES: CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
CH$IUPAC: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
CH$LINK: CAS 64657-11-0
CH$LINK: CHEBI 42471
CH$LINK: KEGG D03584
CH$LINK: LIPIDMAPS LMPR0104030004
CH$LINK: PUBCHEM CID:47936
CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N
CH$LINK: CHEMSPIDER 43607

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 17.494 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 409.2232
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7536501.75
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$SPLASH: splash10-0a4i-9001000000-34d19485cad4b7ba6830
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.52
  59.0138 C2H3O2- 1 59.0139 -0.57
  71.0138 C3H3O2- 1 71.0139 -1.14
  73.0295 C3H5O2- 1 73.0295 0.16
  83.0501 C5H7O- 1 83.0502 -1.81
  85.0296 C4H5O2- 1 85.0295 1.37
  95.0502 C6H7O- 1 95.0502 -0.45
  97.066 C6H9O- 1 97.0659 0.95
  107.0502 C7H7O- 1 107.0502 0.1
  109.0657 C7H9O- 1 109.0659 -1.66
  111.0451 C6H7O2- 1 111.0452 -0.32
  122.0373 C7H6O2- 1 122.0373 -0.57
  123.0451 C7H7O2- 1 123.0452 -0.72
  123.0816 C8H11O- 1 123.0815 0.63
  125.0608 C7H9O2- 1 125.0608 -0.04
  135.0814 C9H11O- 1 135.0815 -1.11
  137.0971 C9H13O- 1 137.0972 -0.71
  139.0399 C7H7O3- 1 139.0401 -0.97
  139.0764 C8H11O2- 1 139.0765 -0.05
  151.0762 C9H11O2- 1 151.0765 -1.45
  151.1126 C10H15O- 1 151.1128 -1.51
  153.0921 C9H13O2- 1 153.0921 -0.3
  163.1126 C11H15O- 1 163.1128 -1.22
  165.0927 C10H13O2- 1 165.0921 3.41
  167.1077 C10H15O2- 1 167.1078 -0.61
  173.097 C12H13O- 1 173.0972 -0.9
  179.1078 C11H15O2- 1 179.1078 0.23
  180.0792 C10H12O3- 1 180.0792 0.21
  189.0914 C12H13O2- 1 189.0921 -3.67
  189.128 C13H17O- 1 189.1285 -2.34
  191.144 C13H19O- 1 191.1441 -0.77
  192.0785 C11H12O3- 1 192.0792 -3.52
  205.1233 C13H17O2- 1 205.1234 -0.34
  207.1385 C13H19O2- 1 207.1391 -2.81
  213.1129 C11H17O4- 1 213.1132 -1.43
  215.1443 C15H19O- 1 215.1441 0.96
  217.1595 C15H21O- 1 217.1598 -1.14
  232.1108 C14H16O3- 1 232.1105 1.5
  235.1337 C14H19O3- 1 235.134 -1.15
  257.1549 C17H21O2- 1 257.1547 0.86
  271.1701 C18H23O2- 1 271.1704 -0.87
  273.1497 C17H21O3- 1 273.1496 0.2
  275.1648 C17H23O3- 1 275.1653 -1.67
  281.1387 C15H21O5- 1 281.1394 -2.72
  295.1693 C20H23O2- 1 295.1704 -3.61
  313.181 C20H25O3- 1 313.1809 0.37
  331.1913 C20H27O4- 1 331.1915 -0.6
  349.2018 C20H29O5- 1 349.202 -0.84
  367.2124 C20H31O6- 1 367.2126 -0.63
  409.2231 C22H33O7- 1 409.2232 -0.16
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.0346 9739.6 7
  59.0138 1297563.8 999
  71.0138 4204.8 3
  73.0295 5366 4
  83.0501 3085.7 2
  85.0296 2571 1
  95.0502 14047.3 10
  97.066 16974.5 13
  107.0502 3500.2 2
  109.0657 2551.7 1
  111.0451 3034.2 2
  122.0373 4503.7 3
  123.0451 25828.5 19
  123.0816 4469.9 3
  125.0608 5762.4 4
  135.0814 4815.1 3
  137.0971 4633.7 3
  139.0399 5469.6 4
  139.0764 8084.3 6
  151.0762 4965.9 3
  151.1126 2993.1 2
  153.0921 8564.4 6
  163.1126 3598.1 2
  165.0927 2853.4 2
  167.1077 3381.3 2
  173.097 3290.6 2
  179.1078 9470.8 7
  180.0792 13419.5 10
  189.0914 2037.5 1
  189.128 3114.4 2
  191.144 8435.2 6
  192.0785 2787.4 2
  205.1233 5497.2 4
  207.1385 3177.7 2
  213.1129 6584.4 5
  215.1443 4542.1 3
  217.1595 4545.5 3
  232.1108 11108.6 8
  235.1337 7545.5 5
  257.1549 14108 10
  271.1701 11501 8
  273.1497 7701.2 5
  275.1648 13708.7 10
  281.1387 2244.7 1
  295.1693 3771.3 2
  313.181 25418.9 19
  331.1913 19751.2 15
  349.2018 13575.6 10
  367.2124 92252.7 71
  409.2231 8498.7 6
//