ACCESSION: MSBNK-Keio_Univ-KO003610
RECORD_TITLE: Neomycin B; LC-ESI-QQ; MS2; CE:40 V; [M+2H]++
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID N022

CH$NAME: Neomycin
CH$NAME: Fradiomycin B
CH$NAME: Streptothricin B
CH$NAME: Neomycin B
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₄₆N₆O₁₃
CH$EXACT_MASS: 614.31229
CH$SMILES: NC[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H]1O[C@H]([C@@H](CO)4)[C@@H](O)[C@@H](O4)O[C@H]([C@@H](O)3)[C@@H]([C@@H](N)C[C@@H](N)3)O[C@@H](O2)[C@H](N)[C@@H](O)[C@H](O)[C@@H](CN)2
CH$IUPAC: InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2
CH$LINK: CAS 119-04-0
CH$LINK: KEGG C01737
CH$LINK: NIKKAJI J4.458J
CH$LINK: PUBCHEM SID:4872
CH$LINK: INCHIKEY PGBHMTALBVVCIT-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-03ea-8900000000-30fcbf1a56c3f71ffbe6
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  42.900 44554.5 11
  44.000 74257.5 19
  55.000 123762.5 32
  56.200 178218.0 46
  56.900 89109.0 23
  57.500 54455.5 14
  58.300 49505.0 13
  59.200 49505.0 13
  60.100 371287.5 95
  68.000 811882.0 208
  69.100 331683.5 85
  69.900 326733.0 84
  71.200 123762.5 32
  71.900 326733.0 84
  73.300 435644.0 112
  78.100 69307.0 18
  80.100 2787131.5 714
  80.800 74257.5 19
  82.300 326733.0 84
  83.100 376238.0 96
  84.100 1103961.5 283
  85.000 336634.0 86
  86.200 410891.5 105
  91.400 14851.5 4
  95.100 89109.0 23
  96.100 1227724.0 314
  97.000 1163367.5 298
  98.100 1004951.5 257
  102.100 1143565.5 293
  105.100 89109.0 23
  106.600 34653.5 9
  107.100 143564.5 37
  108.200 1024753.5 262
  109.400 103960.5 27
  110.100 381188.5 98
  112.100 64356.5 16
  113.100 34653.5 9
  114.000 3900994.0 999
  115.400 94059.5 24
  121.400 24752.5 6
  123.300 39604.0 10
  124.100 29703.0 8
  125.200 891090.0 228
  126.300 326733.0 84
  126.800 19802.0 5
  127.900 99010.0 25
  129.100 19802.0 5
  131.900 44554.5 11
  133.000 54455.5 14
  134.200 183168.5 47
  137.200 34653.5 9
  140.000 29703.0 8
  142.900 133663.5 34
  144.200 465347.0 119
  145.300 396040.0 101
  146.300 128713.0 33
  160.800 74257.5 19
  161.300 509901.5 131
  162.000 44554.5 11
  163.400 1930695.0 494
  164.300 19802.0 5
  167.400 19802.0 5
  169.100 19802.0 5
  173.200 207921.0 53
  185.200 79208.0 20
  187.300 89109.0 23
  197.200 24752.5 6
  203.400 133663.5 34
  203.800 19802.0 5
  205.100 24752.5 6
  241.100 103960.5 27
  257.400 19802.0 5
  270.700 24752.5 6
  305.200 9901.0 3
//