ACCESSION: MSBNK-LCSB-LU085304
RECORD_TITLE: PharmaGSID_47261; 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 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 8736
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8734
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 POSITIVE
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 16.615 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9868902.375
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$SPLASH: splash10-0uxr-5900000000-d0e59a89631f5d08a8f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.41
  53.9975 C2NO+ 1 53.9974 1.02
  55.0542 C4H7+ 1 55.0542 0.18
  57.0336 C3H5O+ 1 57.0335 1.75
  59.0491 C3H7O+ 1 59.0491 -0.85
  67.0542 C5H7+ 1 67.0542 -0.45
  67.9894 C3O2+ 1 67.9893 1.2
  69.0698 C5H9+ 1 69.0699 -0.66
  73.0647 C4H9O+ 1 73.0648 -0.76
  105.0335 C7H5O+ 1 105.0335 0.21
  109.0107 C6H5S+ 1 109.0106 0.19
  111.0264 C6H7S+ 1 111.0263 1.16
  134.0058 C7H4NS+ 1 134.0059 -0.67
  135.9977 C7H4OS+ 1 135.9977 -0.36
  137.0055 C7H5OS+ 1 137.0056 -0.56
  152.0164 C7H6NOS+ 1 152.0165 -0.16
  164.0164 C8H6NOS+ 1 164.0165 -0.17
  178.0324 C9H8NOS+ 1 178.0321 1.42
  220.0788 C12H14NOS+ 1 220.0791 -0.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0022 87762.9 33
  53.9975 17542.8 6
  55.0542 10345.6 3
  57.0336 4299.1 1
  59.0491 12204.5 4
  67.0542 35315.9 13
  67.9894 4078.1 1
  69.0698 1705031.8 647
  73.0647 40446.9 15
  105.0335 16675.1 6
  109.0107 75530.2 28
  111.0264 5200.3 1
  134.0058 5208.6 1
  135.9977 19212.4 7
  137.0055 24863.1 9
  152.0164 2630872 999
  164.0164 142291.8 54
  178.0324 10118.1 3
  220.0788 8953.2 3
//