MassBank Record: UA006001



 L-(+)-Ergothioneine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA006001
RECORD_TITLE: L-(+)-Ergothioneine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 60

CH$NAME: L-(+)-Ergothioneine CH$NAME: L-Ergothioneine CH$NAME: 5-[(2S)-2-Carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazole-2-thiolate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H15N3O2S CH$EXACT_MASS: 229.0885 CH$SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S)C(=O)[O-] CH$IUPAC: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 CH$LINK: CAS 497-30-3 CH$LINK: CHEBI 4828 CH$LINK: PUBCHEM CID:5351619 CH$LINK: INCHIKEY SSISHJJTAXXQAX-ZETCQYMHSA-N CH$LINK: CHEMSPIDER 4508619
AC$INSTRUMENT: Q Exactive Plus 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 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.493 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.096 MS$FOCUSED_ION: PRECURSOR_M/Z 230.0958 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-004i-3900000000-caa65ea3e411af866d82 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.9952 C2H3S+ 1 58.995 2.67 60.0809 C3H10N+ 1 60.0808 2.51 67.0418 C4H5N+ 1 67.0417 1.6 68.0496 C4H6N+ 1 68.0495 1.41 69.0574 C4H7N+ 1 69.0573 1.34 83.0604 C4H7N2+ 1 83.0604 0.34 86.0059 C3H4NS+ 1 86.0059 0.26 94.0526 C5H6N2+ 1 94.0525 0.25 100.0216 C4H6NS+ 1 100.0215 0.41 127.0325 C5H7N2S+ 1 127.0324 0.43 143.0275 C5H7N2OS+ 1 143.0274 0.9 186.1061 C8H16N3S+ 1 186.1059 0.97 230.096 C9H16N3O2S+ 1 230.0958 0.85 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 58.9952 183641.6 13 60.0809 3813289.5 274 67.0418 462135.3 33 68.0496 1383566 99 69.0574 1975820.4 142 83.0604 213012.5 15 86.0059 478306.2 34 94.0526 262391.2 18 100.0216 1441136.1 103 127.0325 13889439 999 143.0275 294936.3 21 186.1061 4211024 302 230.096 1097413.6 78 //