ACCESSION: MSBNK-MSSJ-MSJ00865
RECORD_TITLE: L-(+)-Ergothioneine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014l-9000000000-93de4cae4feb4dab70a6
PK$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
  60.0811 [C3H10N]+ 60.080777 5.38 C[NH+](C)C False
  67.0421 [C3H6N2-3H]+ 67.029077 194.25 C1=CNCN1 True
  68.0499 [C4H9N-3H]+ 68.049478 6.2 C=C(N)CC True
  69.0578 [C3H6N2-H]+ 69.044727 189.31 C1=CNCN1 True
  94.0531 [C5H10N2-4H]+ 94.052548 5.87 C=1NCNC1CC False
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.0231 0.31594 197
  41.0387 0.93538 584
  42.034 0.37947 237
  43.0418 0.26707 167
  44.0496 0.22574 141
  54.0342 0.23253 145
  56.0498 0.31195 195
  60.0811 0.81796 510
  67.0421 1.07803 673
  68.0499 1.31959 823
  69.0578 1.60092 999
  94.0531 0.42915 268
//