ACCESSION: MSBNK-MSSJ-MSJ00860
RECORD_TITLE: L-(+)-Ergothioneine; ESI-QTOF; MS; POSITIVE
DATE: 2021.12.07
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: L-(+)-Ergothioneine
CH$COMPOUND_CLASS: L-Histidine derivative
CH$FORMULA: C₉H₁₅N₃O₂S
CH$EXACT_MASS: 229.08850
CH$SMILES: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]
CH$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$LINK: CHEMSPIDER 4508619
CH$LINK: INCHIKEY SSISHJJTAXXQAX-ZETCQYMHSA-N
CH$LINK: PUBCHEM CID:5351619

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0f89-0190500000-1edd9ca170dc4362138f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  186.1015 39.298 224
  230.0879 159.754 910
  252.0674 175.389 999
  457.1427 24.845 142
  459.1576 22.455 128
  479.1219 38.987 222
  481.1363 126.572 721
//