ACCESSION: MSBNK-LCSB-LU085305
RECORD_TITLE: PharmaGSID_47261; LC-ESI-QFT; MS2; CE: 75; 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 8706
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8704
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 8438014.875
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: splash10-0udi-4900000000-aa89ac2bcbe6682fef89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.77
53.9975 C2NO+ 1 53.9974 0.25
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 0.25
57.0335 C3H5O+ 1 57.0335 0.82
59.0491 C3H7O+ 1 59.0491 -0.85
65.0386 C5H5+ 1 65.0386 1.08
67.0542 C5H7+ 1 67.0542 -0.45
67.9892 C3O2+ 1 67.9893 -1.38
69.0699 C5H9+ 1 69.0699 -0.33
73.0648 C4H9O+ 1 73.0648 -0.55
80.0495 C5H6N+ 1 80.0495 -0.28
90.0339 C6H4N+ 2 90.0338 0.4
95.0492 C6H7O+ 1 95.0491 0.22
97.0104 C5H5S+ 1 97.0106 -2.33
105.0335 C7H5O+ 1 105.0335 0.42
108.0029 C6H4S+ 1 108.0028 0.3
109.0107 C6H5S+ 1 109.0106 0.54
111.0264 C6H7S+ 1 111.0263 0.54
124.0217 C6H6NS+ 1 124.0215 1.03
134.0059 C7H4NS+ 1 134.0059 -0.33
135.9978 C7H4OS+ 1 135.9977 0.54
137.0056 C7H5OS+ 1 137.0056 0.33
152.0165 C7H6NOS+ 1 152.0165 0.14
164.0165 C8H6NOS+ 1 164.0165 0.11
178.0319 C9H8NOS+ 1 178.0321 -1.16
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 130418.2 68
53.9975 20898 10
55.0179 3219.6 1
55.0542 18864.8 9
57.0335 3230.4 1
59.0491 14486.2 7
65.0386 6831.5 3
67.0542 31000.7 16
67.9892 2942.8 1
69.0699 913408.1 478
73.0648 38510.2 20
80.0495 16709.5 8
90.0339 4365.7 2
95.0492 4048.4 2
97.0104 2316 1
105.0335 78819.9 41
108.0029 3576.5 1
109.0107 297493.4 155
111.0264 20520.5 10
124.0217 7373.7 3
134.0059 51358.1 26
135.9978 78869.7 41
137.0056 48609.1 25
152.0165 1907887.8 999
164.0165 88809.7 46
178.0319 4500.9 2
//
