MassBank Record: MSBNK-Keio_Univ-KO008925
ACCESSION: MSBNK-Keio_Univ-KO008925
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-IT; MS2; m/z: 584; [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 D108
CH$NAME: Dihydrostreptomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H41N7O12
CH$EXACT_MASS: 583.28132
CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O)(CO)C(C)2)C(O)1
CH$IUPAC: InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(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$LINK: CAS
128-46-1
CH$LINK: KEGG
C01023
CH$LINK: PUBCHEM 4268
CH$LINK: INCHIKEY
ASXBYYWOLISCLQ-HZYVHMACSA-N
CH$LINK: COMPTOX
DTXSID0022937
AC$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 0.65
MS$FOCUSED_ION: PRECURSOR_M/Z 584
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-03di-0090010000-2014c0916e72e16177f4
PK$ANNOTATION: m/z struct. num formula mass
186.1 0 1 C7H12N3O3 186.08787
204.1 0 1 C7H14N3O4 204.09843
221.1 1 1 C7H17N4O4 221.12498
263.1 1 1 C8H19N6O4 263.14678
322.2 0 1 C13H24NO8 322.15019
409.1 1 1 C14H29N6O8 409.20469
542.0 0 1 C20H40N5O12 542.26735
567.0 0 1 C21H39N6O12 567.2626
PK$NUM_PEAK: 217
PK$PEAK: m/z int. rel.int.
161.0 99.64 1
162.1 7.67 1
162.9 3.70 1
165.1 12.57 1
166.2 118.44 1
167.0 167.38 2
168.1 803.97 10
169.1 237.51 3
171.0 32.63 1
172.1 70.77 1
173.1 90.60 1
174.1 241.51 3
175.0 90.14 1
176.1 1678.67 20
177.1 20.67 1
179.1 1135.38 14
180.1 87.91 1
181.1 19.17 1
182.0 13.07 1
184.0 31.40 1
185.1 678.80 8
186.1 4642.68 56
187.0 89.74 1
188.0 33.84 1
189.1 42.57 1
190.0 100.01 1
191.1 72.94 1
192.1 165.84 2
193.0 203.74 2
194.0 26.53 1
196.1 170.11 2
197.1 41.30 1
200.1 516.79 6
203.1 7220.02 87
204.1 13970.04 169
205.0 41.60 1
206.1 110.41 1
207.0 6.80 1
208.0 185.37 2
209.1 103.47 1
210.0 62.20 1
211.0 389.89 5
212.1 6.37 1
214.1 58.87 1
218.1 2416.73 29
221.1 18845.71 228
222.2 26.47 1
224.2 40.30 1
225.0 29.40 1
226.1 193.44 2
227.1 42.10 1
228.1 789.14 10
229.1 2456.55 30
232.1 95.74 1
235.0 14.17 1
236.0 29.93 1
238.1 50.47 1
240.0 43.74 1
242.1 43.50 1
243.1 50.14 1
244.1 107.17 1
245.2 249.11 3
246.1 38484.68 466
247.1 192.34 2
247.7 7.83 1
250.1 156.67 2
253.1 119.77 1
254.1 12.83 1
256.2 481.96 6
259.1 36.53 1
260.4 22.47 1
262.3 51.40 1
263.1 82557.00 999
264.0 187.24 2
265.0 115.94 1
266.2 14.50 1
268.2 113.84 1
270.1 136.97 2
271.1 270.81 3
272.1 38.57 1
273.1 18.33 1
274.3 55.70 1
276.1 13.60 1
278.1 55.07 1
284.2 148.14 2
286.1 708.27 9
287.1 287.55 3
288.1 922.14 11
289.1 17.83 1
290.0 7.60 1
296.2 20.40 1
297.2 14.03 1
301.2 512.72 6
302.3 8.33 1
304.2 2345.54 28
305.2 44.94 1
307.2 70.60 1
312.2 174.98 2
314.1 221.31 3
315.1 112.91 1
318.0 15.30 1
319.2 23.13 1
320.2 101.77 1
321.1 44.47 1
322.2 3147.14 38
326.3 37.30 1
329.2 19.10 1
330.2 136.37 2
331.4 122.50 1
332.2 750.30 9
333.2 96.44 1
334.1 24.70 1
335.2 7.43 1
336.1 61.17 1
338.2 56.50 1
339.3 35.43 1
340.2 153.67 2
347.1 3.93 1
348.2 121.17 1
349.2 249.71 3
350.2 295.75 4
357.2 132.91 2
358.1 25.40 1
359.3 9.83 1
362.0 37.70 1
364.1 7.00 1
365.1 13.07 1
367.2 1232.09 15
374.1 79.87 1
375.1 261.58 3
381.2 280.69 3
382.0 46.60 1
386.1 53.84 1
389.2 45.47 1
390.4 31.87 1
391.4 119.01 1
392.1 4146.65 50
392.9 27.60 1
396.2 19.57 1
403.1 25.53 1
404.1 15.60 1
406.9 5.23 1
408.2 194.14 2
409.1 6899.14 83
410.1 28.30 1
416.7 72.90 1
420.1 7.50 1
421.2 212.81 3
422.1 52.27 1
429.1 24.73 1
430.0 185.14 2
432.0 6.97 1
433.1 47.67 1
437.9 163.14 2
447.1 455.75 6
448.1 305.58 4
448.7 5.20 1
454.0 4.37 1
454.9 131.84 2
462.9 44.27 1
464.7 116.74 1
471.9 44.94 1
473.1 30.63 1
480.2 61.10 1
482.0 4.37 1
489.1 221.67 3
490.0 807.80 10
492.9 135.27 2
506.1 64.87 1
507.0 1492.22 18
508.0 256.64 3
510.9 5.80 1
518.0 9.00 1
521.3 50.30 1
523.0 5.53 1
524.1 1297.89 16
525.0 936.07 11
532.0 32.77 1
541.1 151.11 2
542.0 13627.36 165
542.7 30.10 1
547.1 106.13 1
548.9 122.74 1
550.0 321.42 4
555.5 13.40 1
566.2 209.61 3
567.0 9104.11 110
568.3 23.07 1
569.8 18.23 1
571.1 13.53 1
572.0 16.27 1
575.0 28.20 1
576.0 36.84 1
577.0 40.84 1
581.9 6.80 1
584.0 303.11 4
588.7 13.63 1
591.0 32.67 1
591.8 4.50 1
592.7 202.74 2
593.7 33.60 1
594.9 22.43 1
598.5 14.20 1
599.8 101.57 1
605.8 21.34 1
606.5 38.50 1
608.5 14.33 1
609.1 10.93 1
610.1 195.88 2
610.8 28.67 1
611.7 8.40 1
615.0 6.80 1
616.6 61.44 1
617.8 83.37 1
618.9 8.27 1
621.6 10.70 1
623.8 7.90 1
//