ACCESSION: MSBNK-MSSJ-MSJ00853
RECORD_TITLE: L-Ornithine; 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$NAME: L-Ornithine
CH$COMPOUND_CLASS: Non-proteinogenic L-alpha-amino acid
CH$FORMULA: C₅H₁₂N₂O₂
CH$EXACT_MASS: 132.08987
CH$SMILES: C(C[C@@H](C(=O)O)N)CN
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS 70-26-8
CH$LINK: CHEBI 15729
CH$LINK: CHEMSPIDER 6026
CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: PUBCHEM CID:6262

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$FOCUSED_ION: PRECURSOR_M/Z 133.09715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-70d1ba04d66bb41fb1aa
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0337 [CH5N-H]+ 30.033825 4.15 NC True
  39.023 [C3H8-5H]+ 39.022925 1.91 CCC True
  41.0386 [C3H8-3H]+ 41.038575 0.6 CCC True
  43.0542 [C3H8-H]+ 43.054226 0.59 CCC True
  53.0388 [C4H10-5H]+ 53.038577 4.2 CCCC True
  70.0645 [C4H11N-3H]+ 70.065126 8.93 NCCCC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  30.0337 5.9334 76
  39.023 2.0622 26
  41.0386 6.5566 84
  42.0339 1.586 20
  43.0542 9.7876 125
  44.0496 0.8313 11
  53.0388 1.6899 22
  68.0497 4.7628 61
  70.0645 77.9371 999
//