MassBank Record: MSBNK-Keio_Univ-KO002241
ACCESSION: MSBNK-Keio_Univ-KO002241
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 540
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0792000000-8699652f9d4aa7e960c1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
72.200 49505.0 14
83.800 54455.5 15
89.100 74257.5 21
93.800 9901.0 3
96.000 168317.0 48
102.300 49505.0 14
108.400 29703.0 8
110.200 148515.0 42
111.100 123762.5 35
126.100 84158.5 24
127.000 39604.0 11
128.200 138614.0 39
135.300 44554.5 13
136.000 49505.0 14
142.400 14851.5 4
144.200 163366.5 46
145.200 44554.5 13
151.900 39604.0 11
157.100 14851.5 4
162.000 500000.5 142
163.300 648515.5 184
164.300 54455.5 15
170.200 103960.5 30
171.100 24752.5 7
173.100 19802.0 6
180.300 183168.5 52
181.100 178218.0 51
182.000 118812.0 34
187.300 59406.0 17
199.300 846535.5 240
201.500 143564.5 41
202.000 59406.0 17
217.300 3519805.5 999
218.500 39604.0 11
225.400 44554.5 13
227.600 44554.5 13
230.600 39604.0 11
231.600 19802.0 6
243.200 44554.5 13
251.800 19802.0 6
252.900 19802.0 6
255.300 39604.0 11
271.400 341584.5 97
289.200 64356.5 18
294.600 19802.0 6
308.500 54455.5 15
312.600 39604.0 11
313.300 128713.0 37
325.300 39604.0 11
326.500 113861.5 32
330.500 69307.0 20
343.400 34653.5 10
344.400 262376.5 74
362.600 133663.5 38
378.500 183168.5 52
//
system version 2.2.6-SNAPSHOT