ACCESSION: MSBNK-LCSB-LU115203
RECORD_TITLE: Carabersat; 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 1152
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8204
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8202
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carabersat
CH$NAME: N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₀FNO₄
CH$EXACT_MASS: 357.1376
CH$SMILES: CC(=O)C1=CC2=C(OC(C)(C)[C@H](O)[C@H]2NC(=O)C2=CC=C(F)C=C2)C=C1
CH$IUPAC: InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
CH$LINK: CAS 21343-86-2
CH$LINK: PUBCHEM CID:193943
CH$LINK: INCHIKEY RCLXAPJEFHPYEG-ZWKOTPCHSA-N
CH$LINK: CHEMSPIDER 168299

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.705 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 358.1449
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10975391.125
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$SPLASH: splash10-004i-1900000000-8f73d12b3c5dc52a51a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 0.06
  91.0543 C7H7+ 2 91.0542 0.93
  97.0449 C6H6F+ 1 97.0448 1.48
  107.0492 C7H7O+ 2 107.0491 0.13
  113.0398 C6H6FO+ 2 113.0397 0.67
  119.0492 C8H7O+ 2 119.0491 0.08
  121.0285 C7H5O2+ 2 121.0284 0.72
  121.0648 C8H9O+ 2 121.0648 0.02
  123.0241 C7H4FO+ 2 123.0241 -0.07
  131.0857 C10H11+ 2 131.0855 1.08
  133.0647 C9H9O+ 2 133.0648 -0.43
  135.044 C8H7O2+ 2 135.0441 -0.55
  135.0804 C9H11O+ 2 135.0804 -0.61
  140.0506 C7H7FNO+ 2 140.0506 -0.1
  147.0805 C10H11O+ 2 147.0804 0.29
  149.0597 C9H9O2+ 2 149.0597 0.29
  149.0961 C10H13O+ 2 149.0961 -0.18
  159.0805 C11H11O+ 2 159.0804 0.23
  161.0597 C10H9O2+ 2 161.0597 -0.07
  163.0389 C9H7O3+ 2 163.039 -0.63
  163.0754 C10H11O2+ 2 163.0754 0.07
  165.0547 C9H9O3+ 2 165.0546 0.52
  173.0598 C11H9O2+ 2 173.0597 0.58
  175.0753 C11H11O2+ 2 175.0754 -0.53
  177.091 C11H13O2+ 2 177.091 0.03
  181.0495 C9H9O4+ 2 181.0495 -0.05
  189.0907 C12H13O2+ 2 189.091 -1.52
  191.1065 C12H15O2+ 2 191.1067 -0.82
  201.091 C13H13O2+ 2 201.091 -0.16
  219.1016 C13H15O3+ 3 219.1016 0.13
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.0491 678740 249
  91.0543 4677.2 1
  97.0449 13927.8 5
  107.0492 110033 40
  113.0398 3915.7 1
  119.0492 23640.2 8
  121.0285 6130.8 2
  121.0648 8760.8 3
  123.0241 365591.3 134
  131.0857 15789.5 5
  133.0647 37704 13
  135.044 6909.1 2
  135.0804 82369.7 30
  140.0506 273288.3 100
  147.0805 17283.8 6
  149.0597 193664.4 71
  149.0961 13737.5 5
  159.0805 137889.7 50
  161.0597 317028.1 116
  163.0389 17910.9 6
  163.0754 8628.5 3
  165.0547 56787.8 20
  173.0598 5572.8 2
  175.0753 8879.9 3
  177.091 2719654.2 999
  181.0495 9835.2 3
  189.0907 5503.8 2
  191.1065 15908.2 5
  201.091 120841.1 44
  219.1016 243493.2 89
//