MassBank Record: KO002239

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Apramycin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002239
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:20 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$EXACT_MASS: 539.28025999999999839928932487964630126953125
CH$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$LINK: NIKKAJI J139.315D
CH$LINK: PUBCHEM SID:4713

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 540
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0004090000-146bda2ba1dd1e04e5af
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  162.900 29703.0 5
  170.200 153465.5 25
  181.400 24752.5 4
  198.900 94059.5 15
  201.600 19802.0 3
  202.600 19802.0 3
  209.400 24752.5 4
  217.500 237624.0 39
  235.600 19802.0 3
  271.400 118812.0 20
  323.100 39604.0 7
  330.400 44554.5 7
  343.200 94059.5 15
  344.300 292079.5 48
  361.300 386139.0 64
  362.500 84158.5 14
  378.500 2346537.0 386
  379.500 128713.0 21
  523.600 435644.0 72
  540.600 6074263.5 999
  541.200 49505.0 8
//