ACCESSION: MSBNK-LCSB-LU085353
RECORD_TITLE: PharmaGSID_47261; 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 853
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4372
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4370
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.593 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 179.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 264.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13489262.86328
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$SPLASH: splash10-0ab9-0950000000-be942b5123a6dc220090
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1.19
  80.0506 C5H6N- 1 80.0506 0.37
  82.0663 C5H8N- 1 82.0662 1.17
  106.9962 C6H3S- 1 106.9961 0.61
  108.004 C6H4S- 1 108.0039 0.84
  108.0216 C6H4O2- 1 108.0217 -0.96
  109.0117 C6H5S- 1 109.0117 -0.39
  110.9911 C5H3OS- 1 110.991 0.46
  120.0455 C7H6NO- 1 120.0455 -0.13
  134.0071 C7H4NS- 1 134.007 0.69
  137.0066 C7H5OS- 1 137.0067 -0.32
  150.0019 C7H4NOS- 1 150.0019 -0.24
  152.0176 C7H6NOS- 1 152.0176 0.1
  163.0099 C8H5NOS- 1 163.0097 0.74
  193.0693 C11H13OS- 1 193.0693 0.14
  202.0702 C12H12NS- 1 202.0696 3.25
  205.0566 C11H11NOS- 1 205.0567 -0.44
  218.0643 C12H12NOS- 1 218.0645 -1.1
  220.0801 C12H14NOS- 1 220.0802 -0.24
  237.0463 C11H11NO3S- 1 237.0465 -0.84
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.9625 9593.4 4
  80.0506 3927.2 1
  82.0663 7350 3
  106.9962 2810.8 1
  108.004 4819.4 2
  108.0216 3810.1 1
  109.0117 2303679.5 999
  110.9911 3534.5 1
  120.0455 9962.7 4
  134.0071 26610.7 11
  137.0066 99577.9 43
  150.0019 178961.9 77
  152.0176 97856.1 42
  163.0099 6543.2 2
  193.0693 3886.8 1
  202.0702 5636.3 2
  205.0566 29385.1 12
  218.0643 3942.1 1
  220.0801 1539324.2 667
  237.0463 3786.7 1
//