ACCESSION: MSBNK-LCSB-LU085306
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_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8621
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.648 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 9695838.5625
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$SPLASH: splash10-0zfr-3900000000-b6e06afdc4aa04f8a5f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.88
  53.0387 C4H5+ 1 53.0386 1.59
  53.9975 C2NO+ 1 53.9974 0.86
  55.0179 C3H3O+ 1 55.0178 0.87
  55.0543 C4H7+ 1 55.0542 0.44
  59.0492 C3H7O+ 1 59.0491 0.92
  65.0385 C5H5+ 1 65.0386 -0.61
  67.0542 C5H7+ 1 67.0542 -0.02
  67.9892 C3O2+ 1 67.9893 -1.51
  69.0699 C5H9+ 1 69.0699 0
  73.0648 C4H9O+ 1 73.0648 0.45
  80.0495 C5H6N+ 1 80.0495 0.17
  90.0339 C6H4N+ 2 90.0338 0.45
  95.0492 C6H7O+ 1 95.0491 0.42
  105.0336 C7H5O+ 1 105.0335 0.58
  108.0029 C6H4S+ 1 108.0028 0.8
  109.0107 C6H5S+ 1 109.0106 0.68
  111.0264 C6H7S+ 1 111.0263 0.95
  124.0215 C6H6NS+ 1 124.0215 -0.32
  134.0059 C7H4NS+ 1 134.0059 0.32
  135.9978 C7H4OS+ 1 135.9977 0.73
  137.0056 C7H5OS+ 1 137.0056 0.64
  151.0089 C7H5NOS+ 1 151.0086 1.95
  152.0165 C7H6NOS+ 1 152.0165 0.45
  154.0085 C7H6O2S+ 1 154.0083 1.02
  159.0427 C10H7O2+ 1 159.0441 -8.6
  164.0165 C8H6NOS+ 1 164.0165 0.36
  166.0321 C8H8NOS+ 1 166.0321 -0.06
  191.0146 C10H7O2S+ 2 191.0161 -7.77
  192.0223 C10H8O2S+ 2 192.024 -8.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0022 154232.2 136
  53.0387 17325.2 15
  53.9975 24570.5 21
  55.0179 6318.7 5
  55.0543 31482.8 27
  59.0492 17510.9 15
  65.0385 25300.7 22
  67.0542 23438 20
  67.9892 2903.4 2
  69.0699 384337.2 339
  73.0648 25102.5 22
  80.0495 62459.5 55
  90.0339 23033.9 20
  95.0492 15154.5 13
  105.0336 190900.3 168
  108.0029 28502.5 25
  109.0107 506327.1 447
  111.0264 26688.5 23
  124.0215 10820.5 9
  134.0059 155838.1 137
  135.9978 143717.3 126
  137.0056 33512.1 29
  151.0089 3241.9 2
  152.0165 1131052.8 999
  154.0085 2438.7 2
  159.0427 12379.6 10
  164.0165 32180.1 28
  166.0321 5880.9 5
  191.0146 14097.2 12
  192.0223 2109.2 1
//