ACCESSION: MSBNK-LCSB-LU041554
RECORD_TITLE: CI-1029; 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 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 4067
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4065
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.677 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1914659.571777
MS$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$SPLASH: splash10-0uka-4190000000-32036f770bc8618ddd04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9675 COS- 1 59.9675 -0.42
60.9753 CHOS- 1 60.9754 -0.94
63.9625 O2S- 1 63.9624 0.55
70.9961 C3H3S- 1 70.9961 0.43
71.9675 C2OS- 1 71.9675 0.19
72.9753 C2HOS- 1 72.9754 -0.28
85.0659 C5H9O- 1 85.0659 -0.26
111.9988 C5H4OS- 1 111.9988 -0.03
113.0431 C6H9S- 1 113.043 0.27
113.9781 C4H2O2S- 1 113.9781 -0.08
135.0271 C8H7S- 1 135.0274 -1.86
138.051 C8H10S- 1 138.0509 0.79
141.038 C7H9OS- 1 141.038 0.58
146.0608 C9H8NO- 2 146.0611 -2.16
155.9889 C6H4O3S- 1 155.9887 1.27
162.0926 C10H12NO- 2 162.0924 1.04
163.0223 C9H7OS- 1 163.0223 -0.29
169.1026 C13H13- 1 169.1023 2.2
173.0429 C11H9S- 1 173.043 -1.04
175.0584 C11H11S- 1 175.0587 -1.69
186.0513 C12H10S- 1 186.0509 2.36
187.0589 C12H11S- 1 187.0587 1.06
188.0664 C12H12S- 1 188.0665 -0.88
191.09 C12H15S- 1 191.09 0.14
203.09 C13H15S- 1 203.09 0.14
204.0615 C12H12OS- 1 204.0614 0.27
205.0689 C12H13OS- 2 205.0693 -1.57
209.1003 C12H17OS- 2 209.1006 -1.13
215.0534 C13H11OS- 2 215.0536 -0.97
218.0645 C12H12NOS- 2 218.0645 -0.07
219.0849 C13H15OS- 1 219.0849 -0.07
221.028 C11H9O3S- 3 221.0278 0.93
221.1006 C13H17OS- 1 221.1006 0.16
231.0848 C14H15OS- 2 231.0849 -0.43
233.063 C13H13O2S- 2 233.0642 -5.08
247.0798 C14H15O2S- 2 247.0798 -0.25
249.0955 C14H17O2S- 2 249.0955 0.02
251.0382 C12H11O4S- 4 251.0384 -0.81
305.1086 C16H19NO3S- 2 305.1091 -1.53
333.1177 C18H21O4S- 4 333.1166 3.41
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
59.9675 48660.4 121
60.9753 2404.9 5
63.9625 34362.4 85
70.9961 14636.6 36
71.9675 343907.2 856
72.9753 10995.7 27
85.0659 8479 21
111.9988 14381.7 35
113.0431 6644.3 16
113.9781 2452.7 6
135.0271 3646.2 9
138.051 4127.6 10
141.038 9901.8 24
146.0608 2630.2 6
155.9889 10363.3 25
162.0926 11898.7 29
163.0223 9592.5 23
169.1026 2823.8 7
173.0429 4547.7 11
175.0584 2404.2 5
186.0513 4203.5 10
187.0589 4662.9 11
188.0664 16166.2 40
191.09 25025.1 62
203.09 401113.1 999
204.0615 5635.2 14
205.0689 5267.1 13
209.1003 7910.8 19
215.0534 3136.7 7
218.0645 11595.7 28
219.0849 115916.8 288
221.028 15423.6 38
221.1006 18368.9 45
231.0848 79817.7 198
233.063 4573.5 11
247.0798 6885.5 17
249.0955 206629.5 514
251.0382 5532.9 13
305.1086 10527.3 26
333.1177 2683.8 6
//
