ACCESSION: MSBNK-LCSB-LU085355
RECORD_TITLE: PharmaGSID_47261; 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 853
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4367
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4366
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: PharmaGSID_47261
CH$NAME: (2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅NO₃S
CH$EXACT_MASS: 265.0773
CH$SMILES: CC[C@H](C)[C@H](N1SC2=CC=CC=C2C1=O)C(O)=O
CH$IUPAC: InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)/t8-,11-/m0/s1
CH$LINK: PUBCHEM CID:462368
CH$LINK: INCHIKEY FUSYFEXGXRDJNB-KWQFWETISA-N
CH$LINK: CHEMSPIDER 406719

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 16.614 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 179.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 264.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16011371.74219
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$SPLASH: splash10-0a4i-0900000000-4a28cddbcba0d9af0e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9802 C2HS- 1 56.9804 -3.9
  57.9757 CNS- 1 57.9757 -0.31
  63.9624 O2S- 1 63.9624 0.01
  80.0506 C5H6N- 1 80.0506 -0.09
  106.9961 C6H3S- 1 106.9961 0.47
  108.004 C6H4S- 1 108.0039 0.77
  108.0217 C6H4O2- 1 108.0217 0.66
  109.0117 C6H5S- 1 109.0117 -0.32
  110.991 C5H3OS- 1 110.991 -0.04
  123.999 C6H4OS- 1 123.9988 1.52
  134.007 C7H4NS- 1 134.007 0.41
  137.0066 C7H5OS- 1 137.0067 -0.38
  138.9861 C6H3O2S- 1 138.9859 1.05
  150.0019 C7H4NOS- 1 150.0019 0.11
  152.0175 C7H6NOS- 1 152.0176 -0.65
  220.0799 C12H14NOS- 1 220.0802 -0.98
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.9802 2586.4 1
  57.9757 3398.8 2
  63.9624 42077.6 27
  80.0506 2564.2 1
  106.9961 12525.8 8
  108.004 15191.6 9
  108.0217 16691.8 10
  109.0117 1543213.1 999
  110.991 21189 13
  123.999 4062.7 2
  134.007 18570.9 12
  137.0066 28641.3 18
  138.9861 5149 3
  150.0019 94305.9 61
  152.0175 10302.3 6
  220.0799 17651.2 11
//