ACCESSION: MSBNK-LCSB-LU041553
RECORD_TITLE: CI-1029; LC-ESI-QFT; MS2; CE: 45; 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 4057
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4054
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2180604.668945
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$SPLASH: splash10-0002-0090000000-9d36dec74be3d2794736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9675 COS- 1 59.9675 -0.8
  63.9624 O2S- 1 63.9624 -0.76
  70.9961 C3H3S- 1 70.9961 -0.32
  71.9675 C2OS- 1 71.9675 -0.55
  72.9754 C2HOS- 1 72.9754 0.45
  85.0659 C5H9O- 1 85.0659 -0.08
  111.9987 C5H4OS- 1 111.9988 -0.78
  113.9782 C4H2O2S- 1 113.9781 1.32
  138.0509 C8H10S- 1 138.0509 0.35
  141.0379 C7H9OS- 1 141.038 -0.61
  155.9887 C6H4O3S- 1 155.9887 0.49
  162.0924 C10H12NO- 2 162.0924 -0.28
  169.102 C13H13- 1 169.1023 -1.59
  188.0664 C12H12S- 1 188.0665 -0.39
  191.09 C12H15S- 1 191.09 0.14
  203.09 C13H15S- 1 203.09 -0.08
  204.062 C12H12OS- 1 204.0614 2.67
  205.0692 C12H13OS- 1 205.0693 -0.46
  209.1005 C12H17OS- 1 209.1006 -0.47
  218.0645 C12H12NOS- 2 218.0645 -0.07
  219.0848 C13H15OS- 1 219.0849 -0.35
  221.0275 C11H9O3S- 4 221.0278 -1.42
  221.1006 C13H17OS- 1 221.1006 0.02
  231.0848 C14H15OS- 2 231.0849 -0.49
  233.0631 C13H13O2S- 2 233.0642 -4.75
  247.0799 C14H15O2S- 2 247.0798 0.12
  247.1161 C15H19OS- 2 247.1162 -0.41
  249.0954 C14H17O2S- 2 249.0955 -0.47
  251.0382 C12H11O4S- 4 251.0384 -0.69
  261.1195 C15H19NOS- 3 261.1193 0.91
  291.1064 C16H19O3S- 4 291.106 1.11
  305.109 C16H19NO3S- 2 305.1091 -0.33
  482.2368 C28H36NO4S- 1 482.2371 -0.57
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.9675 28444.4 17
  63.9624 21083.3 12
  70.9961 4684.9 2
  71.9675 214886.2 128
  72.9754 3529.5 2
  85.0659 4111.2 2
  111.9987 3758.2 2
  113.9782 2661 1
  138.0509 4040.2 2
  141.0379 12166.6 7
  155.9887 2273.7 1
  162.0924 8763.3 5
  169.102 4715.7 2
  188.0664 4802.3 2
  191.09 21247.1 12
  203.09 534107.6 320
  204.062 2464.2 1
  205.0692 4690.7 2
  209.1005 42590.7 25
  218.0645 27656 16
  219.0848 156913.8 94
  221.0275 7569.9 4
  221.1006 82681.4 49
  231.0848 90931.2 54
  233.0631 2968.3 1
  247.0799 5029.7 3
  247.1161 15320.6 9
  249.0954 1667089.6 999
  251.0382 6467.1 3
  261.1195 8856.2 5
  291.1064 11450.2 6
  305.109 229165.4 137
  482.2368 292409.8 175
//