MassBank Record: MSBNK-Keio_Univ-KO002238
ACCESSION: MSBNK-Keio_Univ-KO002238
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A100
CH$NAME: Apramycin sulfate
CH$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: NIKKAJI
J139.315D
CH$LINK: PUBCHEM
SID:4713
CH$LINK: INCHIKEY
XZNUGFQTQHRASN-UXNWEDNLSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 540
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0000090000-ea507c032d1b172012e3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
170.400 118812.0 9
242.200 24752.5 2
260.600 34653.5 3
362.300 34653.5 3
378.100 74257.5 5
388.600 29703.0 2
434.200 49505.0 4
523.700 34653.5 3
540.600 13688132.5 999
//
system version 2.2.8-SNAPSHOT