MassBank Record: MSBNK-Keio_Univ-KO002247
ACCESSION: MSBNK-Keio_Univ-KO002247
RECORD_TITLE: Apramycin; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 270.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++
PK$SPLASH: splash10-00lr-9200000000-6183306d78850f2f1b85
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
41.300 24752.5 14
42.200 59406.0 33
44.200 232673.5 128
54.300 34653.5 19
55.100 163366.5 90
56.200 470297.5 259
57.200 257426.0 142
58.100 301980.5 167
59.100 173267.5 96
60.000 1475249.0 813
61.000 64356.5 35
64.900 59406.0 33
66.800 207921.0 115
67.900 1811883.0 999
69.100 896040.5 494
69.800 529703.5 292
71.000 242574.5 134
72.000 1381189.5 762
73.000 212871.5 117
74.000 450495.5 248
76.900 49505.0 27
78.000 34653.5 19
80.200 623763.0 344
81.000 633664.0 349
82.200 990100.0 546
82.900 470297.5 259
84.100 1504952.0 830
85.300 599010.5 330
85.900 688119.5 379
87.200 29703.0 16
87.900 24752.5 14
90.200 84158.5 46
92.100 306931.0 169
92.800 113861.5 63
94.100 277228.0 153
94.900 113861.5 63
96.100 910892.0 502
97.100 178218.0 98
98.200 500000.5 276
99.100 69307.0 38
100.100 94059.5 52
100.900 49505.0 27
102.200 410891.5 227
106.300 69307.0 38
107.000 84158.5 46
108.100 207921.0 115
109.300 277228.0 153
110.200 450495.5 248
111.200 445545.0 246
112.000 108911.0 60
113.300 89109.0 49
114.100 94059.5 52
116.200 158416.0 87
118.300 64356.5 35
119.500 39604.0 22
120.400 39604.0 22
122.400 103960.5 57
124.400 54455.5 30
125.900 178218.0 98
127.900 79208.0 44
134.800 59406.0 33
135.800 84158.5 46
138.200 69307.0 38
138.900 19802.0 11
142.100 14851.5 8
144.000 69307.0 38
145.300 79208.0 44
146.200 94059.5 52
150.200 44554.5 25
151.100 29703.0 16
152.000 24752.5 14
163.000 178218.0 98
164.900 14851.5 8
170.500 24752.5 14
//