ACCESSION: MSBNK-LCSB-LU115206
RECORD_TITLE: Carabersat; LC-ESI-QFT; MS2; CE: 90; 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 8151
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8147
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11442552.75
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$SPLASH: splash10-0a4i-9700000000-de34855f7676f14351be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.83
  53.0022 C3HO+ 1 53.0022 0.4
  53.0386 C4H5+ 1 53.0386 0.17
  55.0542 C4H7+ 1 55.0542 -0.1
  59.0492 C3H7O+ 1 59.0491 0.25
  71.0291 C4H4F+ 1 71.0292 -0.73
  75.0229 C6H3+ 1 75.0229 -0.38
  79.0178 C5H3O+ 2 79.0178 -0.14
  79.0542 C6H7+ 2 79.0542 0.14
  91.0543 C7H7+ 2 91.0542 0.43
  93.0699 C7H9+ 2 93.0699 0.62
  95.0292 C6H4F+ 1 95.0292 0
  95.0492 C6H7O+ 2 95.0491 0.11
  97.0448 C6H6F+ 1 97.0448 -0.25
  103.0542 C8H7+ 2 103.0542 -0.04
  105.0699 C8H9+ 2 105.0699 0.25
  106.0414 C7H6O+ 2 106.0413 1.16
  107.0492 C7H7O+ 2 107.0491 0.34
  111.0438 C6H7O2+ 2 111.0441 -2.53
  113.0397 C6H6FO+ 2 113.0397 -0.07
  115.0543 C9H7+ 2 115.0542 0.66
  116.062 C9H8+ 2 116.0621 -0.1
  119.0491 C8H7O+ 2 119.0491 -0.18
  121.0283 C7H5O2+ 2 121.0284 -1.05
  121.0648 C8H9O+ 2 121.0648 0.39
  123.0241 C7H4FO+ 2 123.0241 0.61
  129.0698 C10H9+ 2 129.0699 -0.83
  131.0492 C9H7O+ 2 131.0491 0.8
  131.0856 C10H11+ 2 131.0855 0.62
  134.036 C8H6O2+ 2 134.0362 -1.6
  135.0802 C9H11O+ 2 135.0804 -1.74
  140.0507 C7H7FNO+ 2 140.0506 0.34
  141.0699 C11H9+ 2 141.0699 -0.11
  144.057 C10H8O+ 2 144.057 0.13
  149.0599 C9H9O2+ 2 149.0597 1.01
  158.036 C10H6O2+ 2 158.0362 -1.19
  158.0727 C11H10O+ 2 158.0726 0.59
  159.0805 C11H11O+ 2 159.0804 0.61
  163.0386 C9H7O3+ 2 163.039 -2.03
  165.0547 C9H9O3+ 2 165.0546 0.34
  169.0763 C5H12FNO4+ 1 169.0745 10.81
  171.0438 C11H7O2+ 2 171.0441 -1.77
  173.0599 C11H9O2+ 2 173.0597 0.84
  190.0625 C11H10O3+ 3 190.0624 0.24
  201.0911 C13H13O2+ 2 201.091 0.6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  51.023 11667.8 21
  53.0022 3449.8 6
  53.0386 15322.1 28
  55.0542 5082.7 9
  59.0492 545804.8 999
  71.0291 11928.2 21
  75.0229 24002.8 43
  79.0178 4649.4 8
  79.0542 22355 40
  91.0543 94416.8 172
  93.0699 32433.2 59
  95.0292 11804.3 21
  95.0492 50775.6 92
  97.0448 18735.3 34
  103.0542 5726 10
  105.0699 9198.3 16
  106.0414 3436.5 6
  107.0492 111991.7 204
  111.0438 4403.7 8
  113.0397 91739.8 167
  115.0543 16600.4 30
  116.062 9335.4 17
  119.0491 3002.9 5
  121.0283 3377.9 6
  121.0648 49956.8 91
  123.0241 240324.7 439
  129.0698 5657.7 10
  131.0492 6531.1 11
  131.0856 5078.5 9
  134.036 8545.8 15
  135.0802 2267.6 4
  140.0507 5415.3 9
  141.0699 5344.2 9
  144.057 16536.1 30
  149.0599 46791.9 85
  158.036 4373.1 8
  158.0727 8378.7 15
  159.0805 15482.2 28
  163.0386 1843.7 3
  165.0547 5463.9 10
  169.0763 1809.1 3
  171.0438 1948 3
  173.0599 5623 10
  190.0625 21143.2 38
  201.0911 6259.7 11
//