MassBank Record: KO008806

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Apramycin; LC-ESI-IT; MS2; m/z: 540; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO008806
RECORD_TITLE: Apramycin; LC-ESI-IT; MS2; m/z: 540; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A100

CH$NAME: Apramycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H41N5O11
CH$EXACT_MASS: 539.28026
CH$SMILES: OC[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H]1O[C@H](O2)[C@@H](NC)[C@@H](O)[C@@H](O3)[C@@H](C[C@@H](N)[C@@H](O[C@H]([C@@H](N)4)[C@H](O)[C@@H](O)[C@H](N)C4)3)2
CH$IUPAC: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1
CH$LINK: CAS 37321-09-8
CH$LINK: INCHIKEY XZNUGFQTQHRASN-UXNWEDNLSA-N
CH$LINK: KEGG C01555
CH$LINK: PUBCHEM 4713

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 540
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0029050000-0af48e1a5307f5451a6d
PK$ANNOTATION: 523.1 0 1 C21H39N4O11 523.26153
  326.2 0 1 C15H24N3O5 326.1716
  344.2 0 1 C15H26N3O6 344.18216
  361.2 0 1 C15H29N4O6 361.20871
  378.1 0 1 C15H28N3O8 378.18764
  390.1 0 1 C16H28N3O8 390.18764
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  230.2 2.0 108.0
  291.2 12.930000305175781 696.0
  326.2 7.070000171661377 381.0
  344.2 14.619999885559082 787.0
  361.2 6.190000057220459 333.0
  378.1 14.479999542236328 780.0
  390.1 7.070000171661377 381.0
  523.1 2.7100000381469727 146.0
  531.0 1.6399999856948853 88.0
  540.1 18.549999237060547 999.0
  565.1 0.7900000214576721 43.0
  570.0 5.880000114440918 317.0
//