MassBank Record: KO004004

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Streptomycin; LC-ESI-QQ; MS2; CE:30 V; [M+2H]++

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

ACCESSION: KO004004
RECORD_TITLE: Streptomycin; LC-ESI-QQ; MS2; CE:30 V; [M+2H]++
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S031

CH$NAME: Streptomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H39N7O12
CH$EXACT_MASS: 581.265670000000000072759576141834259033203125
CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O)(C=O)C(C)2)C(O)1
CH$IUPAC: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
CH$LINK: CAS 57-92-1
CH$LINK: CHEBI 17076
CH$LINK: CHEMPDB SRY
CH$LINK: COMPTOX DTXSID4023597
CH$LINK: INCHIKEY UCSJYZPVAKXKNQ-HZYVHMACSA-N
CH$LINK: KEGG C00413
CH$LINK: NIKKAJI J4.500D
CH$LINK: PUBCHEM SID:3703

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$FOCUSED_ION: PRECURSOR_M/Z 291.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-00dj-9750000000-ea4bfbc8bf26152232f7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.700 14851.5 231
  73.900 64356.5 999
  74.200 44554.5 692
  95.300 14851.5 231
  100.200 34653.5 538
  109.500 24752.5 384
  113.300 19802.0 307
  116.800 24752.5 384
  148.700 14851.5 231
  246.100 54455.5 845
  263.000 34653.5 538
//