MassBank Record: KO002240

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Apramycin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002240
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:30 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$LINK: INCHIKEY XZNUGFQTQHRASN-UXNWEDNLSA-N
CH$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 30 V

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

PK$SPLASH: splash10-016r-0479010000-542cd6cf15f85d4dd70b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  96.2 59406.0 16.0
  110.2 34653.5 9.0
  111.0 44554.5 12.0
  128.0 74257.5 20.0
  135.3 19802.0 5.0
  161.9 99010.0 26.0
  163.4 559406.0 150.0
  169.4 79208.0 21.0
  170.2 84158.5 23.0
  170.6 34653.5 9.0
  175.4 29703.0 8.0
  180.1 227723.0 61.0
  181.4 118812.0 32.0
  182.2 108911.0 29.0
  187.1 39604.0 11.0
  193.1 24752.5 7.0
  199.4 891090.0 238.0
  199.8 84158.5 23.0
  201.3 84158.5 23.0
  205.1 19802.0 5.0
  217.4 3732680.0 999.0
  230.1 69307.0 19.0
  243.2 54455.5 15.0
  244.9 24752.5 7.0
  254.5 29703.0 8.0
  257.0 29703.0 8.0
  271.4 707922.0 189.0
  282.7 14851.5 4.0
  308.4 84158.5 23.0
  312.6 84158.5 23.0
  312.9 89109.0 24.0
  323.7 49505.0 13.0
  325.8 49505.0 13.0
  326.5 183168.0 49.0
  330.6 69307.0 19.0
  343.3 212872.0 57.0
  344.5 970298.0 260.0
  360.4 34653.5 9.0
  361.5 495050.0 132.0
  362.4 316832.0 85.0
  378.6 2821780.0 755.0
  523.5 267327.0 72.0
  540.6 386139.0 103.0
//