ACCESSION: MSBNK-MSSJ-MSJ00857
RECORD_TITLE: L-Ornithine; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 131.08259
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-6e4c88f098dbe9cf4726
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  44.9973 [CH2O2-H]- 44.998205 20.12 O=CO True
  83.0606 [C5H10O-3H]- 83.050239 124.74 O=CCCCC True
  85.0762 [C4H12N2-3H]- 85.077118 10.79 NCCCCN True
  113.0711 [C5H12N2O-3H]- 113.072037 8.28 O=CC(N)CCCN True
  131.0815 [C5H12N2O2-H]- 131.082598 8.38 O=C(O)C(N)CCCN True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  44.9973 0.2408 12
  83.0606 0.7095 35
  85.0762 0.4093 20
  113.0711 0.2675 13
  131.0815 20.0304 999
//