ACCESSION: MSBNK-LCSB-LU041556
RECORD_TITLE: CI-1029; 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 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 4113
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4112
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.677 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2097055.470703
MS$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$SPLASH: splash10-00di-9110000000-f628659f9e73629635df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9675 COS- 1 59.9675 -0.29
60.9752 CHOS- 1 60.9754 -2.13
63.9625 O2S- 1 63.9624 0.37
70.9961 C3H3S- 1 70.9961 0.54
71.9676 C2OS- 1 71.9675 0.72
72.9754 C2HOS- 1 72.9754 0.77
85.0659 C5H9O- 1 85.0659 0.01
111.9988 C5H4OS- 1 111.9988 -0.3
135.0271 C8H7S- 1 135.0274 -2.54
146.0612 C9H8NO- 2 146.0611 0.35
155.9891 C6H4O3S- 2 155.9887 2.54
173.0432 C11H9S- 1 173.043 0.81
175.0591 C11H11S- 1 175.0587 2.49
186.051 C12H10S- 1 186.0509 0.8
187.0589 C12H11S- 1 187.0587 1.3
188.0668 C12H12S- 1 188.0665 1.56
203.0536 C12H11OS- 1 203.0536 -0.04
203.0902 C13H15S- 1 203.09 0.82
215.0539 C13H11OS- 1 215.0536 1.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
59.9675 18054 110
60.9752 2859.7 17
63.9625 14310.2 87
70.9961 11401.6 69
71.9676 163553.3 999
72.9754 5134.9 31
85.0659 3322.2 20
111.9988 4942.3 30
135.0271 2646.7 16
146.0612 2382.4 14
155.9891 2877.2 17
173.0432 8278.2 50
175.0591 1875.2 11
186.051 3498.3 21
187.0589 5851.3 35
188.0668 2053.7 12
203.0536 8350.2 51
203.0902 12572.3 76
215.0539 8015.8 48
//
