ACCESSION: MSBNK-MSSJ-MSJ00866
RECORD_TITLE: L-(+)-Ergothioneine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 230.09576
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-9000000000-cde463e97c750a4cf56e
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0231 [C3H6-3H]+ 39.022928 4.42 C=CC True
  41.0387 [C3H6-H]+ 41.038578 2.98 C=CC True
  44.0496 [C2H5N+H]+ 44.049475 2.85 C=CN True
  54.0342 [C3H7N-3H]+ 54.033826 6.92 C=C(N)C True
  56.0498 [C3H7N-H]+ 56.049476 5.78 C=C(N)C True
  58.0655 [C3H10N-2H]+ 58.065127 6.43 C[NH+](C)C False
  59.9907 [CH3NS-H]+ 59.990245 7.58 S=CN True
  60.0811 [C3H10N]+ 60.080777 5.38 C[NH+](C)C False
  67.0421 [C3H6N2-3H]+ 67.029077 194.25 C1=CNCN1 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0231 0.54734 530
  41.0387 0.99328 962
  42.034 0.45597 442
  43.0418 0.33981 329
  44.0496 0.33709 326
  45.0575 0.21168 205
  54.0342 0.39162 379
  56.0498 0.33774 327
  58.0655 0.35006 339
  59.9907 0.26779 259
  60.0811 0.50505 489
  67.0421 1.0317 999
  68.05 0.80284 777
  69.0578 0.74839 725
//