MassBank Record: MSBNK-Keio_Univ-KO002242
ACCESSION: MSBNK-Keio_Univ-KO002242
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A100
CH$NAME: Apramycin sulfate
CH$NAME: Apramycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H41N5O11
CH$EXACT_MASS: 539.28026
CH$SMILES: OC[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H]1O[C@H](O2)[C@@H](NC)[C@@H](O)[C@@H](O3)[C@@H](C[C@@H](N)[C@@H](O[C@H]([C@@H](N)4)[C@H](O)[C@@H](O)[C@H](N)C4)3)2
CH$IUPAC: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1
CH$LINK: CAS
37321-09-8
CH$LINK: KEGG
C01555
CH$LINK: NIKKAJI
J139.315D
CH$LINK: PUBCHEM
SID:4713
CH$LINK: INCHIKEY
XZNUGFQTQHRASN-UXNWEDNLSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 540
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02ta-3960000000-8022be67139f9e85f82b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
68.900 24752.5 18
72.100 99010.0 73
74.000 74257.5 55
81.200 39604.0 29
82.300 24752.5 18
84.000 99010.0 73
86.300 84158.5 62
88.900 24752.5 18
89.500 84158.5 62
94.200 34653.5 26
96.200 351485.5 261
97.700 39604.0 29
102.000 79208.0 59
108.200 39604.0 29
110.300 198020.0 147
111.100 138614.0 103
112.900 24752.5 18
114.200 49505.0 37
120.200 9901.0 7
126.100 153465.5 114
135.200 79208.0 59
135.900 44554.5 33
141.900 39604.0 29
144.200 118812.0 88
149.900 39604.0 29
152.000 59406.0 44
162.200 282178.5 209
163.300 341584.5 253
170.000 84158.5 62
180.000 44554.5 33
180.500 39604.0 29
182.000 64356.5 48
182.400 14851.5 11
199.400 400990.5 297
200.500 54455.5 40
201.200 118812.0 88
217.400 1346536.0 999
225.000 24752.5 18
229.000 34653.5 26
271.400 123762.5 92
289.700 64356.5 48
326.700 64356.5 48
//