ACCESSION: MSBNK-LCSB-LU040854
RECORD_TITLE: Forskolin; LC-ESI-QFT; MS2; CE: 60; 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 4785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4783
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7215137.75
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$SPLASH: splash10-0a4i-9000000000-e3adf25ec8308921c932
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.35
  59.0138 C2H3O2- 1 59.0139 -0.05
  71.0138 C3H3O2- 1 71.0139 -0.61
  71.0503 C4H7O- 1 71.0502 0.77
  73.0296 C3H5O2- 1 73.0295 0.68
  83.0502 C5H7O- 1 83.0502 -0.98
  85.0295 C4H5O2- 1 85.0295 -0.34
  95.0503 C6H7O- 1 95.0502 0.91
  97.066 C6H9O- 1 97.0659 1.03
  107.0504 C7H7O- 1 107.0502 1.1
  109.0296 C6H5O2- 1 109.0295 1.29
  109.0659 C7H9O- 1 109.0659 -0.19
  111.0815 C7H11O- 1 111.0815 -0.67
  121.0658 C8H9O- 1 121.0659 -0.49
  122.0376 C7H6O2- 1 122.0373 2.62
  123.045 C7H7O2- 1 123.0452 -1.03
  123.0815 C8H11O- 1 123.0815 -0.42
  135.082 C9H11O- 1 135.0815 3.75
  137.0972 C9H13O- 1 137.0972 -0.27
  139.0763 C8H11O2- 1 139.0765 -0.81
  149.0978 C10H13O- 1 149.0972 4.06
  151.0768 C9H11O2- 1 151.0765 2.18
  151.1129 C10H15O- 1 151.1128 0.71
  161.0975 C11H13O- 1 161.0972 2.15
  163.1129 C11H15O- 1 163.1128 0.38
  173.0972 C12H13O- 1 173.0972 0.16
  179.1076 C11H15O2- 1 179.1078 -0.71
  189.0926 C12H13O2- 1 189.0921 2.47
  205.1236 C13H17O2- 1 205.1234 0.93
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0346 16527.6 17
  59.0138 944908.2 999
  71.0138 2794.5 2
  71.0503 3119.3 3
  73.0296 4722.8 4
  83.0502 2177.6 2
  85.0295 2078.8 2
  95.0503 10123.8 10
  97.066 11559.3 12
  107.0504 6425 6
  109.0296 3496.5 3
  109.0659 3407.4 3
  111.0815 3013.8 3
  121.0658 5322.1 5
  122.0376 4749.7 5
  123.045 4921.8 5
  123.0815 5552.7 5
  135.082 2555.5 2
  137.0972 7112.1 7
  139.0763 5535.5 5
  149.0978 3489.1 3
  151.0768 4179.1 4
  151.1129 6678.1 7
  161.0975 5039 5
  163.1129 8010.4 8
  173.0972 3610.4 3
  179.1076 2066.7 2
  189.0926 2711.6 2
  205.1236 1917.4 2
//