MassBank Record: MSBNK-Keio_Univ-KO009245
ACCESSION: MSBNK-Keio_Univ-KO009245
RECORD_TITLE: Sisomicin; LC-ESI-IT; MS2; m/z: 448; [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 S047
CH$NAME: Sisomicin
CH$NAME: Antibiotic 6640
CH$NAME: Dehydrogentamicin Cla
CH$NAME: Rickamicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H37N5O7
CH$EXACT_MASS: 447.26930
CH$SMILES: NCC(=C3)O[C@@H]([C@H](N)C3)O[C@H]([C@@H](N)1)[C@H](O)[C@@H](O[C@@H](O2)[C@H](O)[C@@H](NC)[C@](C)(O)C2)[C@H](N)C1
CH$IUPAC: InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
CH$LINK: CAS
32385-11-8
CH$LINK: CHEBI
9169
CH$LINK: KEGG
C00494
CH$LINK: NIKKAJI
J342.544D
CH$LINK: PUBCHEM
SID:3777
CH$LINK: INCHIKEY
URWAJWIAIPFPJE-YFMIWBNJSA-N
AC$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 0.50
MS$FOCUSED_ION: PRECURSOR_M/Z 448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0109600000-acd2c9f9fca4c7cfba95
PK$ANNOTATION: m/z struct. num formula mass
322.2 1 1 C13H28N3O6 322.19781
413.2 0 1 C19H33N4O6 413.24001
430.2 0 1 C19H36N5O6 430.26656
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
123.2 17.25 1
126.1 167.04 1
127.1 814.07 2
127.9 215.52 1
142.1 2245.41 6
145.0 664.33 2
146.1 136.04 1
149.1 13.17 1
150.1 18.56 1
151.1 883.35 2
160.1 21926.01 56
161.0 108.54 1
163.1 17683.58 45
164.1 107.45 1
168.9 166.27 1
173.1 232.97 1
174.6 27.00 1
187.1 1087.89 3
192.1 99.90 1
199.2 149.35 1
201.1 71.14 1
202.1 36.00 1
205.1 7047.99 18
206.2 188.05 1
211.0 67.89 1
214.2 225.02 1
226.2 80.31 1
237.0 280.71 1
250.2 180.97 1
251.2 525.77 1
253.0 30.06 1
254.2 15041.26 38
255.1 666.55 2
260.1 13.03 1
268.1 324.87 1
270.1 78.31 1
271.2 11118.11 28
272.1 381.22 1
273.2 346.28 1
274.1 90.03 1
277.2 69.09 1
278.2 411.46 1
283.3 34.20 1
287.9 136.96 1
289.2 2493.54 6
290.1 174.02 1
291.0 99.65 1
295.3 2792.14 7
296.2 1558.33 4
302.1 45.33 1
304.2 195.05 1
313.2 8060.75 21
314.3 161.82 1
321.3 3991.24 10
322.2 392140.07 999
323.2 3001.45 8
330.1 86.54 1
331.2 1996.69 5
332.3 20.58 1
363.2 242.55 1
371.1 55.59 1
381.2 262.67 1
382.1 20.67 1
394.3 101.92 1
396.0 23.92 1
399.3 599.46 2
401.0 48.28 1
408.4 86.95 1
412.4 1828.62 5
413.2 70909.06 181
414.1 939.50 2
417.2 163.04 1
429.3 5187.40 13
430.2 176134.75 449
431.1 5341.84 14
431.8 23.72 1
432.7 214.38 1
434.4 42.45 1
436.8 126.14 1
447.2 1504.07 4
448.1 47148.40 120
449.1 2257.90 6
450.7 158.38 1
481.6 52.50 1
490.7 18.95 1
497.3 24.86 1
//