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MassBank Record: KO001495

Minocycline; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001495
RECORD_TITLE: Minocycline; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dr-0696000000-f57972687a1b0ffe9411
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  78.800 14851.5 21
  92.900 49505.0 69
  124.800 49505.0 69
  126.300 34653.5 49
  128.500 24752.5 35
  129.300 54455.5 76
  130.300 128713.0 180
  130.500 24752.5 35
  153.900 39604.0 56
  162.000 34653.5 49
  169.200 74257.5 104
  171.900 237624.0 333
  179.900 123762.5 173
  190.500 29703.0 42
  227.500 79208.0 111
  228.200 84158.5 118
  241.700 34653.5 49
  253.000 34653.5 49
  254.300 44554.5 62
  268.500 39604.0 56
  271.100 39604.0 56
  282.400 54455.5 76
  286.300 712872.0 999
  298.300 79208.0 111
  306.600 24752.5 35
  307.800 54455.5 76
  322.600 79208.0 111
  340.100 14851.5 21
  343.300 29703.0 42
  350.100 39604.0 56
  367.100 64356.5 90
  368.500 19802.0 28
  371.400 450495.5 631
  379.100 19802.0 28
  394.500 34653.5 49
//

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