MassBank Record: MSBNK-Keio_Univ-KO009014
ACCESSION: MSBNK-Keio_Univ-KO009014
RECORD_TITLE: Kanamycin; LC-ESI-IT; MS2; m/z: 485; [M+H]+
DATE: 2012.10.22 (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 K002
CH$NAME: Kanamycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H36N4O11
CH$EXACT_MASS: 484.23806
CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2
CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
CH$LINK: CAS
25389-94-0
CH$LINK: KEGG
C08046
CH$LINK: PUBCHEM 10246
CH$LINK: INCHIKEY
SBUJHOSQTJFQJX-NOAMYHISSA-N
CH$LINK: COMPTOX
DTXSID3023184
AC$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 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0229-0619100000-8c3afa40180e7b17e8ff
PK$ANNOTATION: m/z struct. num formula mass
145.1 0 1 C6H13N2O2 145.0977
163.1 1 1 C6H15N2O3 163.10827
187.1 1 1 C8H15N2O3 187.10827
205.1 1 1 C8H17N2O4 205.11883
324.2 0 1 C12H26N3O7 324.17708
348.2 0 1 C14H26N3O7 348.17708
366.2 0 1 C14H28N3O8 366.18764
432.1 0 1 C18H30N3O9 432.1982
450.1 0 1 C18H32N3O10 450.20877
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
89.2 10.29 1
133.1 9.89 1
134.1 583.92 3
139.0 42.21 1
139.9 24.26 1
144.1 2454.94 14
145.1 7442.57 43
146.1 911.49 5
150.0 179.28 1
151.0 2102.85 12
152.1 314.79 2
154.1 10.14 1
158.2 90.19 1
161.1 90.78 1
162.1 11619.54 67
163.1 131856.01 764
164.0 135.13 1
165.1 17.12 1
166.9 17.95 1
168.0 60.84 1
169.1 2504.40 15
170.0 70.81 1
171.1 6.91 1
173.1 486.15 3
174.1 23.35 1
175.1 30.61 1
176.0 26.63 1
180.1 615.19 4
181.1 104.93 1
184.0 45.21 1
185.0 119.99 1
186.0 1024.52 6
187.1 12879.45 75
188.0 54.69 1
190.1 80.37 1
191.1 8.69 1
192.1 28.37 1
199.2 70.78 1
200.1 86.70 1
201.9 24.72 1
203.1 127.38 1
204.1 3360.48 19
205.1 30205.86 175
206.0 390.93 2
209.0 33.29 1
210.2 301.25 2
211.1 68.58 1
212.0 16.66 1
213.0 17.26 1
215.9 46.92 1
217.2 125.99 1
219.0 31.81 1
221.2 56.01 1
222.1 1485.39 9
228.1 237.31 1
229.1 202.83 1
230.2 9.43 1
233.0 15.80 1
234.1 31.54 1
240.1 127.92 1
241.2 209.28 1
242.2 47.26 1
242.9 55.61 1
244.1 13.43 1
245.9 15.32 1
251.1 409.84 2
252.1 638.77 4
253.2 563.85 3
254.2 108.48 1
258.1 55.35 1
259.3 58.18 1
262.1 293.41 2
263.1 1369.51 8
264.1 1148.36 7
267.0 52.80 1
269.2 341.02 2
270.1 827.87 5
271.1 3183.29 18
273.1 12.34 1
276.1 17.72 1
277.3 74.55 1
279.0 57.63 1
281.1 175.28 1
284.2 35.03 1
285.0 21.12 1
287.1 963.98 6
288.0 223.26 1
289.2 943.89 5
294.1 360.33 2
295.1 135.78 1
304.4 97.12 1
305.1 3514.20 20
306.1 623.93 4
307.2 568.97 3
308.1 67.64 1
312.2 855.05 5
313.1 237.06 1
314.2 26.86 1
318.2 15.23 1
321.0 17.40 1
323.2 9821.10 57
324.2 172344.20 999
325.2 549.04 3
327.2 139.77 1
328.4 70.58 1
330.2 1865.46 11
331.5 54.15 1
335.2 47.26 1
336.3 36.00 1
337.2 22.09 1
347.4 307.65 2
348.2 21168.55 123
350.1 127.80 1
352.0 29.66 1
360.2 51.52 1
365.3 1286.49 7
366.2 20906.68 121
367.2 76.78 1
368.2 112.81 1
369.8 7.03 1
372.1 177.85 1
378.1 110.74 1
379.0 75.66 1
389.9 65.78 1
391.2 18.97 1
396.0 203.77 1
397.0 62.03 1
401.1 148.40 1
402.0 1164.39 7
404.0 209.69 1
405.1 77.29 1
408.2 143.13 1
409.2 283.01 2
410.2 944.99 5
412.7 327.45 2
414.1 873.22 5
424.2 23.43 1
431.2 495.45 3
432.1 8601.35 50
436.0 32.38 1
440.2 8.14 1
441.0 99.79 1
449.2 221.63 1
450.1 10014.50 58
451.0 40.20 1
452.0 144.44 1
453.1 47.95 1
455.6 78.84 1
457.1 44.06 1
466.8 910.34 5
468.0 4028.10 23
468.9 112.29 1
469.6 89.33 1
476.6 36.17 1
482.2 59.87 1
484.1 21.95 1
485.1 581.14 3
508.2 21.89 1
513.2 49.18 1
//