MassBank Record: MSBNK-Keio_Univ-KO002246
ACCESSION: MSBNK-Keio_Univ-KO002246
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:40 V; [M+2H]++
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 270.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++
PK$SPLASH: splash10-03e9-9500000000-c7c1b6cc08327d16b0d8
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
43.900 94059.5 27
44.100 84158.5 24
46.200 9901.0 3
53.300 39604.0 11
55.300 168317.0 48
56.100 618812.5 175
57.300 301980.5 85
60.200 2267329.0 641
61.200 89109.0 25
64.800 39604.0 11
67.300 163366.5 46
68.000 2024754.5 572
69.300 900991.0 255
70.100 638614.5 180
71.100 311881.5 88
72.100 1970299.0 557
73.000 391089.5 111
74.000 826733.5 234
78.400 14851.5 4
80.200 554456.0 157
80.900 866337.5 245
82.200 1425744.0 403
83.400 534654.0 151
84.100 3534657.0 999
85.100 1004951.5 284
86.000 1415843.0 400
87.300 128713.0 36
88.200 128713.0 36
90.300 633664.0 179
90.900 49505.0 14
92.200 346535.0 98
93.000 84158.5 24
94.400 376238.0 106
95.100 148515.0 42
96.200 1856437.5 525
96.900 569307.5 161
97.900 1168318.0 330
99.000 143564.5 41
100.100 301980.5 85
100.700 128713.0 36
101.900 1717823.5 486
102.700 54455.5 15
103.300 34653.5 10
104.100 29703.0 8
105.900 113861.5 32
107.300 69307.0 20
107.900 544555.0 154
109.100 643565.0 182
110.300 1732675.0 490
111.200 1287130.0 364
112.400 287129.0 81
114.000 396040.0 112
116.000 445545.0 126
118.000 153465.5 43
118.500 29703.0 8
120.200 84158.5 24
121.200 128713.0 36
122.300 301980.5 85
123.000 158416.0 45
124.300 410891.5 116
126.200 831684.0 235
127.900 396040.0 112
128.700 59406.0 17
131.800 29703.0 8
132.900 59406.0 17
135.100 247525.0 70
136.200 272277.5 77
137.800 79208.0 22
138.300 133663.5 38
140.400 168317.0 48
142.400 198020.0 56
144.300 465347.0 132
145.000 658416.5 186
146.100 242574.5 69
146.900 49505.0 14
148.100 34653.5 10
149.300 39604.0 11
150.000 153465.5 43
152.100 163366.5 46
153.400 89109.0 25
154.300 113861.5 32
157.100 39604.0 11
157.800 59406.0 17
160.100 24752.5 7
162.300 232673.5 66
163.300 1143565.5 323
164.300 148515.0 42
166.900 39604.0 11
168.200 173267.5 49
173.300 69307.0 20
174.500 24752.5 7
176.200 44554.5 13
181.300 69307.0 20
185.300 34653.5 10
186.900 29703.0 8
199.300 193069.5 55
200.400 59406.0 17
201.500 64356.5 18
206.100 14851.5 4
212.300 19802.0 6
215.900 9901.0 3
217.300 391089.5 111
217.800 39604.0 11
225.500 49505.0 14
229.000 14851.5 4
253.100 49505.0 14
271.300 34653.5 10
//