ACCESSION: MSBNK-LCSB-LU085356
RECORD_TITLE: PharmaGSID_47261; 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 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 4350
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4349
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 19444667.82715
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$SPLASH: splash10-0a4i-0900000000-2a81c49ce0db86ce360c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9803 C2HS- 1 56.9804 -2.23
  57.9757 CNS- 1 57.9757 0.41
  63.9625 O2S- 1 63.9624 0.55
  106.9963 C6H3S- 1 106.9961 1.68
  108.004 C6H4S- 1 108.0039 0.85
  108.0217 C6H4O2- 1 108.0217 -0.19
  109.0117 C6H5S- 1 109.0117 -0.11
  110.991 C5H3OS- 1 110.991 -0.11
  123.9989 C6H4OS- 1 123.9988 0.91
  134.0071 C7H4NS- 1 134.007 0.63
  137.0065 C7H5OS- 1 137.0067 -1.27
  138.9861 C6H3O2S- 1 138.9859 1.38
  150.0019 C7H4NOS- 1 150.0019 0.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.9803 4626.3 5
  57.9757 4087.5 5
  63.9625 47841.4 61
  106.9963 15290.1 19
  108.004 15128.4 19
  108.0217 17140.8 22
  109.0117 775939.8 999
  110.991 18316 23
  123.9989 4343 5
  134.0071 16304.6 20
  137.0065 9325.9 12
  138.9861 5295.4 6
  150.0019 43396.6 55
//