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MassBank Record: KO001496

Minocycline; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001496
RECORD_TITLE: Minocycline; LC-ESI-QQ; MS2; CE:50 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 M159

CH$NAME: Minocycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H27N3O7
CH$EXACT_MASS: 457.18490
CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1
CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
CH$LINK: CAS 10118-90-8
CH$LINK: KEGG C07225
CH$LINK: NIKKAJI J8.983D
CH$LINK: PUBCHEM SID:9434
CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: COMPTOX DTXSID1045033

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 456
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-1491000000-1847e0c78206ea2f84c3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  79.100 64356.5 106
  84.100 29703.0 49
  84.900 24752.5 41
  88.100 24752.5 41
  92.800 39604.0 65
  95.200 19802.0 32
  110.900 29703.0 49
  125.000 59406.0 97
  126.100 64356.5 106
  129.900 138614.0 227
  136.800 14851.5 24
  154.200 44554.5 73
  169.600 34653.5 57
  172.100 64356.5 106
  179.400 19802.0 32
  180.200 29703.0 49
  188.100 24752.5 41
  214.800 24752.5 41
  227.600 34653.5 57
  237.000 14851.5 24
  240.500 24752.5 41
  253.300 59406.0 97
  253.900 14851.5 24
  268.300 34653.5 57
  269.300 19802.0 32
  270.600 29703.0 49
  271.500 34653.5 57
  278.500 54455.5 89
  280.500 39604.0 65
  282.000 44554.5 73
  283.400 19802.0 32
  284.800 24752.5 41
  286.300 608911.5 999
  286.900 24752.5 41
  298.700 49505.0 81
  306.000 34653.5 57
  307.200 14851.5 24
  308.400 19802.0 32
  322.700 39604.0 65
  334.900 34653.5 57
//

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