MassBank Record: KO003611

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Neomycin B; LC-ESI-QQ; MS2; CE:50 V; [M+2H]++

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003611
RECORD_TITLE: Neomycin B; LC-ESI-QQ; MS2; CE:50 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$LINK: INCHIKEY PGBHMTALBVVCIT-UHFFFAOYSA-N
CH$LINK: KEGG C01737
CH$LINK: NIKKAJI J4.458J
CH$LINK: PUBCHEM SID:4872

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$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-00ls-9300000000-f83cb82f2e1de5f1094a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  43.2 44554.5 26.0
  44.2 89109.0 52.0
  54.8 39604.0 23.0
  55.2 79208.0 46.0
  56.2 123762.0 72.0
  57.1 89109.0 52.0
  60.1 232674.0 135.0
  64.8 14851.5 9.0
  66.7 24752.5 14.0
  68.0 876238.0 508.0
  69.1 490100.0 284.0
  69.9 237624.0 138.0
  70.9 123762.0 72.0
  71.9 316832.0 184.0
  73.3 178218.0 103.0
  78.2 49505.0 29.0
  80.2 1722770.0 999.0
  80.8 118812.0 69.0
  82.1 202970.0 118.0
  83.1 217822.0 126.0
  84.3 896040.0 520.0
  85.1 232674.0 135.0
  86.4 242574.0 141.0
  94.9 64356.5 37.0
  96.3 767328.0 445.0
  97.3 579208.0 336.0
  98.1 480198.0 278.0
  98.9 19802.0 11.0
  102.1 470298.0 273.0
  105.3 44554.5 26.0
  107.1 64356.5 37.0
  108.0 381188.0 221.0
  109.2 108911.0 63.0
  110.1 128713.0 75.0
  110.6 29703.0 17.0
  112.4 29703.0 17.0
  114.3 925744.0 537.0
  123.1 19802.0 11.0
  124.9 242574.0 141.0
  126.2 59406.0 34.0
  133.9 94059.5 55.0
  138.2 14851.5 9.0
  143.2 24752.5 14.0
  144.0 113862.0 66.0
  145.5 89109.0 52.0
  153.9 19802.0 11.0
  155.7 19802.0 11.0
  161.0 84158.5 49.0
  163.0 222772.0 129.0
  163.7 24752.5 14.0
  174.0 19802.0 11.0
//