ACCESSION: MSBNK-LCSB-LU041555
RECORD_TITLE: CI-1029; 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 415
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4110
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4109
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CI-1029
CH$NAME: (2S)-2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H37NO4S
CH$EXACT_MASS: 483.2443
CH$SMILES: CC(C)[C@]1(CCC2=CC=C(N)C=C2)CC(O)=C(SC2=CC(C)=C(CO)C=C2C(C)(C)C)C(=O)O1
CH$IUPAC: InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3/t28-/m0/s1
CH$LINK: CAS
207736-05-8
CH$LINK: PUBCHEM
CID:54687772
CH$LINK: INCHIKEY
ZUBPKHVCBGWWGO-NDEPHWFRSA-N
CH$LINK: CHEMSPIDER
18993509
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.677 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 356.1305
MS$FOCUSED_ION: PRECURSOR_M/Z 482.2371
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2410718.550781
MS$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$SPLASH: splash10-00di-9240000000-3a3c214461d66cc90f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9675 COS- 1 59.9675 -0.29
63.9625 O2S- 1 63.9624 0.31
70.9961 C3H3S- 1 70.9961 0.75
71.9676 C2OS- 1 71.9675 0.4
72.9753 C2HOS- 1 72.9754 -0.17
85.0657 C5H9O- 1 85.0659 -2.24
111.999 C5H4OS- 1 111.9988 1.06
113.0432 C6H9S- 1 113.043 1.49
135.0273 C8H7S- 1 135.0274 -0.84
141.0377 C7H9OS- 1 141.038 -1.8
146.0609 C9H8NO- 2 146.0611 -1.32
155.9884 C6H4O3S- 1 155.9887 -1.86
163.0224 C9H7OS- 1 163.0223 0.27
173.0427 C11H9S- 1 173.043 -1.84
186.0505 C12H10S- 1 186.0509 -1.99
187.0587 C12H11S- 1 187.0587 -0.16
188.0665 C12H12S- 1 188.0665 0.1
191.09 C12H15S- 1 191.09 -0.02
203.0535 C12H11OS- 1 203.0536 -0.41
203.0901 C13H15S- 1 203.09 0.37
215.0537 C13H11OS- 1 215.0536 0.38
219.0848 C13H15OS- 2 219.0849 -0.49
221.0283 C11H9O3S- 3 221.0278 2.1
231.0851 C14H15OS- 1 231.0849 0.83
233.0641 C13H13O2S- 2 233.0642 -0.11
249.0961 C14H17O2S- 1 249.0955 2.59
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
59.9675 25538.4 142
63.9625 19975.9 111
70.9961 11638.7 64
71.9676 178984.6 999
72.9753 5318.4 29
85.0657 3058.4 17
111.999 8942.9 49
113.0432 4529.3 25
135.0273 2639 14
141.0377 2454.8 13
146.0609 3633.2 20
155.9884 6024.9 33
163.0224 2505 13
173.0427 5984.8 33
186.0505 2636.8 14
187.0587 5671.6 31
188.0665 8763.2 48
191.09 8700.7 48
203.0535 7161.9 39
203.0901 63367 353
215.0537 8001 44
219.0848 8734.5 48
221.0283 3525.6 19
231.0851 9126.6 50
233.0641 5176.4 28
249.0961 4661.1 26
//
