ACCESSION: MSBNK-LCSB-LU085354
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_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4346
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4345
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.593 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 16197975.70996
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-0900000000-91c24ea6f298315a13a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -1.29
63.9624 O2S- 1 63.9624 -0.42
80.0506 C5H6N- 1 80.0506 0.66
82.0661 C5H8N- 1 82.0662 -1.15
106.9962 C6H3S- 1 106.9961 0.68
108.004 C6H4S- 1 108.0039 0.7
108.0218 C6H4O2- 1 108.0217 1.3
109.0117 C6H5S- 1 109.0117 -0.53
110.9909 C5H3OS- 1 110.991 -1.05
123.9989 C6H4OS- 1 123.9988 0.21
134.007 C7H4NS- 1 134.007 0.35
137.0066 C7H5OS- 1 137.0067 -0.44
138.9857 C6H3O2S- 1 138.9859 -1.75
150.0018 C7H4NOS- 1 150.0019 -0.44
152.0175 C7H6NOS- 1 152.0176 -0.5
163.0096 C8H5NOS- 1 163.0097 -0.66
202.0696 C12H12NS- 2 202.0696 0.15
205.0567 C11H11NOS- 1 205.0567 0.01
211.0248 C12H5NO3- 2 211.0275 -12.78
218.0643 C12H12NOS- 1 218.0645 -1.03
220.0801 C12H14NOS- 1 220.0802 -0.1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.9804 3729.7 1
63.9624 34814.4 12
80.0506 6242.3 2
82.0661 7992.1 2
106.9962 14231.6 5
108.004 8320.5 3
108.0218 11361.8 4
109.0117 2707215 999
110.9909 12541.9 4
123.9989 3353.4 1
134.007 32662.2 12
137.0066 76706.3 28
138.9857 3938.3 1
150.0018 166328.8 61
152.0175 44136.2 16
163.0096 3040.5 1
202.0696 4177.9 1
205.0567 9833.9 3
211.0248 5141.9 1
218.0643 3176.9 1
220.0801 220240.7 81
//
