MassBank Record: MSBNK-Keio_Univ-KO009246
ACCESSION: MSBNK-Keio_Univ-KO009246
RECORD_TITLE: Sisomicin; LC-ESI-IT; MS3; m/z: 448/322; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009245
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 MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50/0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 448/322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-03di-0900000000-96a4c36e60c6581d740b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
92.0 7.41 1
94.1 265.20 4
96.1 72.28 1
97.1 158.96 2
98.2 43.87 1
99.1 343.29 5
100.1 716.81 10
101.1 96.41 1
102.1 936.64 13
106.2 8.45 1
108.1 62.64 1
109.1 103.55 1
110.1 444.21 6
111.0 269.24 4
112.1 20463.98 282
113.2 111.05 2
114.1 1040.01 14
116.0 32.82 1
118.1 4168.21 57
118.8 12.05 1
123.2 11.91 1
124.0 242.51 3
126.1 32.18 1
128.0 255.47 4
129.2 83.87 1
130.9 14.18 1
133.0 47.55 1
134.0 127.69 2
141.1 18.86 1
142.1 9944.60 137
145.1 2995.56 41
146.1 200.01 3
151.1 330.15 5
152.0 24.64 1
159.3 34.68 1
160.1 72516.44 999
160.8 21.32 1
162.4 52.68 1
163.1 50110.70 690
163.7 13.41 1
169.1 143.05 2
187.1 2724.06 38
187.8 16.91 1
188.8 11.96 1
205.1 12711.05 175
207.2 30.14 1
208.0 10.91 1
227.1 8.27 1
229.2 4.36 1
269.2 10.23 1
273.1 639.35 9
274.9 37.82 1
287.2 35.59 1
291.2 12.68 1
303.5 31.46 1
304.2 179.64 2
322.2 924.36 13
390.8 19.68 1
489.8 33.27 1
499.9 30.64 1
//
system version 2.2.8-SNAPSHOT