ACCESSION: MSBNK-MSSJ-MSJ00864
RECORD_TITLE: L-(+)-Ergothioneine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-014i-9300000000-4eee31df64cdad602c4e
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0388 [C3H6-H]+ 41.038578 5.42 C=CC True
  60.0812 [C3H10N]+ 60.080777 7.04 C[NH+](C)C False
  67.0421 [C3H6N2-3H]+ 67.029077 194.25 C1=CNCN1 True
  68.05 [C4H9N-3H]+ 68.049478 7.67 C=C(N)CC True
  69.0578 [C3H6N2-H]+ 69.044727 189.31 C1=CNCN1 True
  100.0221 [C3H4N2S]+ 100.008973 131.24 S=C1NC=CN1 False
  127.0329 [C5H8N2S-H]+ 127.032444 3.59 S=C1NC=C(N1)CC True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0388 0.66951 240
  42.034 0.33539 120
  60.0812 1.49646 536
  67.0421 0.95812 343
  68.05 1.95464 701
  69.0578 2.7866 999
  100.0221 1.03622 371
  127.0329 2.53013 907
//