ACCESSION: MSBNK-LCSB-LU040851
RECORD_TITLE: Forskolin; LC-ESI-QFT; MS2; CE: 15; 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 4753
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4748
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 4810172.265625
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$SPLASH: splash10-0a4i-9002200000-a8ce9cf7f6bcbdb5fae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.48
  59.0138 C2H3O2- 1 59.0139 -0.18
  97.0658 C6H9O- 1 97.0659 -0.85
  123.0451 C7H7O2- 1 123.0452 -0.35
  125.0608 C7H9O2- 1 125.0608 -0.29
  139.0402 C7H7O3- 1 139.0401 0.89
  139.0762 C8H11O2- 1 139.0765 -2.02
  153.0919 C9H13O2- 1 153.0921 -1.4
  179.1079 C11H15O2- 1 179.1078 0.82
  180.0791 C10H12O3- 1 180.0792 -0.73
  191.0715 C11H11O3- 1 191.0714 0.92
  191.1441 C13H19O- 1 191.1441 -0.05
  213.1131 C11H17O4- 1 213.1132 -0.43
  232.1105 C14H16O3- 1 232.1105 0.19
  235.1336 C14H19O3- 1 235.134 -1.47
  257.1549 C17H21O2- 1 257.1547 0.62
  271.1704 C18H23O2- 1 271.1704 0.15
  273.1492 C17H21O3- 1 273.1496 -1.59
  275.1657 C17H23O3- 1 275.1653 1.43
  281.1387 C15H21O5- 1 281.1394 -2.83
  295.1702 C20H23O2- 1 295.1704 -0.4
  313.1812 C20H25O3- 1 313.1809 1.05
  331.1916 C20H27O4- 1 331.1915 0.32
  349.2021 C20H29O5- 1 349.202 0.13
  367.2126 C20H31O6- 1 367.2126 0.04
  409.2234 C22H33O7- 1 409.2232 0.44
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0346 2189.1 2
  59.0138 994849.1 999
  97.0658 3169.9 3
  123.0451 8348 8
  125.0608 5866.8 5
  139.0402 7793.5 7
  139.0762 3569.9 3
  153.0919 8955.7 8
  179.1079 3862.8 3
  180.0791 8124.4 8
  191.0715 3650.6 3
  191.1441 3564.5 3
  213.1131 3508.8 3
  232.1105 4762 4
  235.1336 5385.5 5
  257.1549 3583.8 3
  271.1704 15171.4 15
  273.1492 8347.4 8
  275.1657 41433.2 41
  281.1387 2070 2
  295.1702 2988.7 3
  313.1812 36723 36
  331.1916 67152.3 67
  349.2021 104094.4 104
  367.2126 106535.1 106
  409.2234 264884.2 265
//