ACCESSION: MSBNK-LCSB-LU115205
RECORD_TITLE: Carabersat; LC-ESI-QFT; MS2; CE: 75; 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 8158
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8156
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10282921.375
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$SPLASH: splash10-0a4i-6900000000-1c8c13d1b24116c2088f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.86
  53.0023 C3HO+ 1 53.0022 1.84
  53.0386 C4H5+ 1 53.0386 0.82
  55.0542 C4H7+ 1 55.0542 -0.59
  59.0491 C3H7O+ 1 59.0491 0.06
  71.0291 C4H4F+ 1 71.0292 -0.08
  75.0229 C6H3+ 1 75.0229 -0.27
  79.018 C5H3O+ 2 79.0178 1.79
  79.0542 C6H7+ 2 79.0542 -0.44
  91.0542 C7H7+ 2 91.0542 0.1
  93.0699 C7H9+ 2 93.0699 0.7
  95.0293 C6H4F+ 1 95.0292 1.04
  95.0492 C6H7O+ 2 95.0491 0.35
  97.0448 C6H6F+ 1 97.0448 0.14
  103.0543 C8H7+ 2 103.0542 0.4
  105.07 C8H9+ 2 105.0699 0.76
  106.0413 C7H6O+ 2 106.0413 -0.27
  107.0492 C7H7O+ 2 107.0491 0.13
  111.0442 C6H7O2+ 2 111.0441 0.97
  113.0397 C6H6FO+ 2 113.0397 -0.47
  115.0544 C9H7+ 2 115.0542 1.65
  116.062 C9H8+ 2 116.0621 -0.43
  119.0493 C8H7O+ 2 119.0491 0.98
  119.0858 C9H11+ 2 119.0855 2.19
  121.0285 C7H5O2+ 2 121.0284 0.91
  121.0648 C8H9O+ 2 121.0648 0.39
  123.0241 C7H4FO+ 2 123.0241 0.12
  129.0699 C10H9+ 2 129.0699 0.23
  131.0494 C9H7O+ 2 131.0491 2.31
  131.0855 C10H11+ 2 131.0855 -0.43
  133.0648 C9H9O+ 2 133.0648 0.26
  134.0363 C8H6O2+ 2 134.0362 0.57
  135.0443 C8H7O2+ 2 135.0441 1.82
  135.0805 C9H11O+ 2 135.0804 0.52
  140.0505 C7H7FNO+ 2 140.0506 -0.53
  141.0699 C11H9+ 2 141.0699 0.11
  144.057 C10H8O+ 2 144.057 0.23
  147.0807 C10H11O+ 2 147.0804 1.54
  149.0597 C9H9O2+ 2 149.0597 0.29
  158.0364 C10H6O2+ 2 158.0362 0.94
  158.0727 C11H10O+ 2 158.0726 0.5
  159.0804 C11H11O+ 2 159.0804 0.03
  161.0592 C10H9O2+ 2 161.0597 -3
  163.0393 C9H7O3+ 3 163.039 1.99
  165.0546 C9H9O3+ 2 165.0546 -0.22
  169.0758 C5H12FNO4+ 2 169.0745 7.83
  171.0441 C11H7O2+ 2 171.0441 0.1
  173.06 C11H9O2+ 2 173.0597 1.55
  177.0911 C11H13O2+ 2 177.091 0.29
  190.0625 C11H10O3+ 3 190.0624 0.08
  201.0912 C13H13O2+ 2 201.091 0.83
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  51.023 6116.9 9
  53.0023 2864.3 4
  53.0386 4996.2 7
  55.0542 4760.5 7
  59.0491 649120.1 999
  71.0291 8038.2 12
  75.0229 7136.2 10
  79.018 3043.9 4
  79.0542 12904.3 19
  91.0542 58532.6 90
  93.0699 19123.6 29
  95.0293 4476 6
  95.0492 26821.4 41
  97.0448 24996.6 38
  103.0543 3227 4
  105.07 7903.3 12
  106.0413 2256.2 3
  107.0492 150923.3 232
  111.0442 2662.8 4
  113.0397 45311.5 69
  115.0544 6776.3 10
  116.062 5694.8 8
  119.0493 8664 13
  119.0858 3401.1 5
  121.0285 6401.3 9
  121.0648 51858.7 79
  123.0241 398112.9 612
  129.0699 2228.9 3
  131.0494 5039.7 7
  131.0855 19235 29
  133.0648 8375 12
  134.0363 6069.5 9
  135.0443 4271.7 6
  135.0805 11823.9 18
  140.0505 26995.6 41
  141.0699 6981.2 10
  144.057 13922.4 21
  147.0807 3031.8 4
  149.0597 118741.2 182
  158.0364 3642 5
  158.0727 7557.9 11
  159.0804 40379.2 62
  161.0592 4261.3 6
  163.0393 8257 12
  165.0546 30448.1 46
  169.0758 2961.5 4
  171.0441 2048.1 3
  173.06 12943.7 19
  177.0911 37715.3 58
  190.0625 11459.9 17
  201.0912 25498.1 39
//