ACCESSION: MSBNK-LCSB-LU115204
RECORD_TITLE: Carabersat; 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 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 8172
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8171
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 11005418.4375
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$SPLASH: splash10-0ab9-3900000000-7f6e31a5e1941b5a0e3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.79
  53.0387 C4H5+ 1 53.0386 3.05
  55.0542 C4H7+ 1 55.0542 0.18
  59.0491 C3H7O+ 1 59.0491 0.12
  71.0291 C4H4F+ 1 71.0292 -0.84
  79.0542 C6H7+ 2 79.0542 -0.25
  91.0542 C7H7+ 2 91.0542 0.1
  93.0699 C7H9+ 2 93.0699 0.21
  95.0291 C6H4F+ 1 95.0292 -1.04
  95.0492 C6H7O+ 2 95.0491 0.51
  97.0449 C6H6F+ 1 97.0448 0.54
  105.0699 C8H9+ 2 105.0699 0.33
  107.0492 C7H7O+ 2 107.0491 0.13
  113.0398 C6H6FO+ 2 113.0397 0.94
  119.0491 C8H7O+ 2 119.0491 -0.18
  119.0856 C9H11+ 2 119.0855 0.71
  121.0286 C7H5O2+ 2 121.0284 1.35
  121.0648 C8H9O+ 2 121.0648 -0.24
  123.0241 C7H4FO+ 2 123.0241 0.06
  131.049 C9H7O+ 2 131.0491 -0.83
  131.0856 C10H11+ 2 131.0855 0.39
  133.0649 C9H9O+ 2 133.0648 0.83
  135.0437 C8H7O2+ 2 135.0441 -2.47
  135.0804 C9H11O+ 2 135.0804 -0.05
  140.0506 C7H7FNO+ 2 140.0506 0.12
  141.0698 C11H9+ 2 141.0699 -0.32
  144.057 C10H8O+ 2 144.057 -0.09
  147.0804 C10H11O+ 2 147.0804 -0.33
  149.0597 C9H9O2+ 2 149.0597 0.29
  158.0724 C11H10O+ 2 158.0726 -1.53
  159.0805 C11H11O+ 2 159.0804 0.13
  161.0597 C10H9O2+ 2 161.0597 0.12
  163.039 C9H7O3+ 2 163.039 0.12
  163.0752 C10H11O2+ 2 163.0754 -0.87
  165.0547 C9H9O3+ 2 165.0546 0.52
  169.0758 C5H12FNO4+ 2 169.0745 7.74
  173.0597 C11H9O2+ 2 173.0597 -0.04
  175.0753 C11H11O2+ 2 175.0754 -0.18
  177.091 C11H13O2+ 2 177.091 0.2
  181.0495 C9H9O4+ 1 181.0495 -0.39
  201.0911 C13H13O2+ 2 201.091 0.45
  219.1017 C13H15O3+ 3 219.1016 0.55
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  51.023 1940.9 2
  53.0387 2019.9 3
  55.0542 2768.1 4
  59.0491 659252.6 999
  71.0291 2274.7 3
  79.0542 4633.5 7
  91.0542 20057.4 30
  93.0699 6164.7 9
  95.0291 1827.1 2
  95.0492 4735.3 7
  97.0449 22791.1 34
  105.0699 5787.4 8
  107.0492 151206.1 229
  113.0398 12252.1 18
  119.0491 13333.8 20
  119.0856 3262.6 4
  121.0286 6520.3 9
  121.0648 30033.9 45
  123.0241 451389.8 684
  131.049 4705.4 7
  131.0856 27376.9 41
  133.0649 16907.6 25
  135.0437 4874.4 7
  135.0804 47213.4 71
  140.0506 107306.9 162
  141.0698 4630.5 7
  144.057 8996.4 13
  147.0804 11753 17
  149.0597 191157.6 289
  158.0724 3152.9 4
  159.0805 77121.8 116
  161.0597 38115.4 57
  163.039 17287.8 26
  163.0752 5774.8 8
  165.0547 67308.8 101
  169.0758 3705.5 5
  173.0597 15356.1 23
  175.0753 3534.8 5
  177.091 430534.9 652
  181.0495 8292.3 12
  201.0911 56371.1 85
  219.1017 13737 20
//