MassBank Record: MSBNK-Keio_Univ-KO008806
ACCESSION: MSBNK-Keio_Univ-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: KEGG
C01555
CH$LINK: PUBCHEM 4713
CH$LINK: INCHIKEY
XZNUGFQTQHRASN-UXNWEDNLSA-N
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: m/z struct. num formula mass
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
//