ACCESSION: MSBNK-LCSB-LU040853
RECORD_TITLE: Forskolin; LC-ESI-QFT; MS2; CE: 45; 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 4767
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4766
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7337383.125
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$SPLASH: splash10-0a4i-9100000000-5f44a02bf36538780000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.05
  59.0138 C2H3O2- 1 59.0139 -0.7
  71.0138 C3H3O2- 1 71.0139 -0.39
  71.0501 C4H7O- 1 71.0502 -2.02
  73.0295 C3H5O2- 1 73.0295 0.37
  80.0268 C5H4O- 1 80.0268 0.04
  83.0501 C5H7O- 1 83.0502 -1.35
  85.0295 C4H5O2- 1 85.0295 -0.16
  95.0502 C6H7O- 1 95.0502 0.11
  97.0659 C6H9O- 1 97.0659 0.48
  107.0502 C7H7O- 1 107.0502 -0.19
  109.0295 C6H5O2- 1 109.0295 -0.32
  109.0658 C7H9O- 1 109.0659 -0.4
  111.045 C6H7O2- 1 111.0452 -1.42
  111.0815 C7H11O- 1 111.0815 -0.4
  121.066 C8H9O- 1 121.0659 0.96
  122.0373 C7H6O2- 1 122.0373 -0.13
  123.0452 C7H7O2- 1 123.0452 0.33
  123.0814 C8H11O- 1 123.0815 -0.79
  125.0607 C7H9O2- 1 125.0608 -1.08
  137.097 C9H13O- 1 137.0972 -1.38
  139.0763 C8H11O2- 1 139.0765 -0.81
  149.0969 C10H13O- 1 149.0972 -2.18
  151.0765 C9H11O2- 1 151.0765 0.06
  151.1129 C10H15O- 1 151.1128 0.71
  153.0919 C9H13O2- 1 153.0921 -1.2
  163.1131 C11H15O- 1 163.1128 1.4
  165.0921 C10H13O2- 1 165.0921 -0.28
  167.1075 C10H15O2- 1 167.1078 -1.43
  173.0971 C12H13O- 1 173.0972 -0.46
  179.1076 C11H15O2- 1 179.1078 -0.8
  189.0922 C12H13O2- 1 189.0921 0.69
  189.1286 C13H17O- 1 189.1285 0.81
  191.0707 C11H11O3- 1 191.0714 -3.31
  191.144 C13H19O- 1 191.1441 -0.69
  192.0793 C11H12O3- 1 192.0792 0.61
  205.1234 C13H17O2- 1 205.1234 -0.11
  207.1391 C13H19O2- 1 207.1391 0.06
  213.1133 C11H17O4- 1 213.1132 0.28
  215.1442 C15H19O- 1 215.1441 0.1
  217.1599 C15H21O- 1 217.1598 0.41
  232.1103 C14H16O3- 1 232.1105 -0.93
  257.1544 C17H21O2- 1 257.1547 -1.28
  313.1818 C20H25O3- 1 313.1809 2.9
  367.2121 C20H31O6- 1 367.2126 -1.29
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.0346 16839.5 15
  59.0138 1110074 999
  71.0138 5809 5
  71.0501 2476.6 2
  73.0295 10473.6 9
  80.0268 2611.2 2
  83.0501 6564.7 5
  85.0295 4261.9 3
  95.0502 15121 13
  97.0659 26639.5 23
  107.0502 6314 5
  109.0295 2992.7 2
  109.0658 3253.4 2
  111.045 3313.8 2
  111.0815 3317 2
  121.066 4815.3 4
  122.0373 6674.1 6
  123.0452 15904 14
  123.0814 5898.1 5
  125.0607 2298.3 2
  137.097 7338.5 6
  139.0763 8944.3 8
  149.0969 3631.8 3
  151.0765 2420.7 2
  151.1129 11205.5 10
  153.0919 2396.6 2
  163.1131 9325 8
  165.0921 3229.6 2
  167.1075 2503.3 2
  173.0971 5308.6 4
  179.1076 9769.2 8
  189.0922 3696.2 3
  189.1286 2321 2
  191.0707 2402.4 2
  191.144 6766.2 6
  192.0793 2162.7 1
  205.1234 3534.6 3
  207.1391 2875.6 2
  213.1133 2275.3 2
  215.1442 7090.1 6
  217.1599 3286.1 2
  232.1103 6844.2 6
  257.1544 8033 7
  313.1818 4079.5 3
  367.2121 12329.4 11
//