ACCESSION: MSBNK-UFZ-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
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