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: 539.28025999999999839928932487964630126953125
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: 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
  523.1 0 1 C21H39N4O11 523.26153
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  230.2 2.00 108
  291.2 12.93 696
  326.2 7.07 381
  344.2 14.62 787
  361.2 6.19 333
  378.1 14.48 780
  390.1 7.07 381
  523.1 2.71 146
  531.0 1.64 88
  540.1 18.55 999
  565.1 0.79 43
  570.0 5.88 317
//