ACCESSION: MSBNK-LCSB-LU115202
RECORD_TITLE: Carabersat; LC-ESI-QFT; MS2; CE: 30; 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 8227
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8225
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 13303639
MS$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$SPLASH: splash10-004i-0910000000-82eaccae5e79748c01b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 0.12
107.0492 C7H7O+ 2 107.0491 0.27
119.0491 C8H7O+ 2 119.0491 -0.05
123.0241 C7H4FO+ 2 123.0241 -0.01
133.0647 C9H9O+ 2 133.0648 -0.32
135.0805 C9H11O+ 2 135.0804 0.29
140.0506 C7H7FNO+ 2 140.0506 -0.1
147.0807 C10H11O+ 2 147.0804 1.64
149.0597 C9H9O2+ 2 149.0597 -0.12
149.096 C10H13O+ 2 149.0961 -0.89
159.0804 C11H11O+ 2 159.0804 0.03
161.0597 C10H9O2+ 2 161.0597 0.03
163.0388 C9H7O3+ 2 163.039 -0.91
163.0751 C10H11O2+ 2 163.0754 -1.52
165.0549 C9H9O3+ 3 165.0546 1.45
175.0752 C11H11O2+ 2 175.0754 -0.7
177.091 C11H13O2+ 2 177.091 0.03
189.0909 C12H13O2+ 2 189.091 -0.39
191.1069 C12H15O2+ 2 191.1067 1.34
201.0911 C13H13O2+ 2 201.091 0.3
219.1016 C13H15O3+ 3 219.1016 0.13
286.087 C16H13FNO3+ 2 286.0874 -1.47
358.145 C20H21FNO4+ 1 358.1449 0.28
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
59.0491 444449.7 97
107.0492 14578.4 3
119.0491 29855.3 6
123.0241 225406.1 49
133.0647 15089.4 3
135.0805 21284.6 4
140.0506 350836.9 77
147.0807 5265 1
149.0597 58560.6 12
149.096 10218.7 2
159.0804 86102 18
161.0597 1064829.4 234
163.0388 4688.9 1
163.0751 6768.8 1
165.0549 5310.8 1
175.0752 5235.9 1
177.091 4532840 999
189.0909 16498.6 3
191.1069 11478.9 2
201.0911 190735.7 42
219.1016 1221985.8 269
286.087 12186.7 2
358.145 6346.7 1
//
