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MassBank Record: KO001494

Minocycline; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001494
RECORD_TITLE: Minocycline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00dr-0559300000-4e1a4ba6692c21980cae
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  93.200 49505.0 69
  96.900 34653.5 48
  125.000 39604.0 55
  129.100 39604.0 55
  129.400 29703.0 41
  142.100 94059.5 131
  145.700 14851.5 21
  150.800 19802.0 28
  169.300 128713.0 179
  172.300 188119.0 262
  180.000 212871.5 296
  188.200 54455.5 76
  210.600 24752.5 34
  217.900 9901.0 14
  227.500 94059.5 131
  228.600 64356.5 90
  229.900 49505.0 69
  241.100 14851.5 21
  245.600 24752.5 34
  258.200 14851.5 21
  267.000 14851.5 21
  269.200 34653.5 48
  282.600 24752.5 34
  286.300 460396.5 641
  288.800 14851.5 21
  306.100 19802.0 28
  308.200 29703.0 41
  322.800 34653.5 48
  324.600 49505.0 69
  325.700 19802.0 28
  327.400 39604.0 55
  336.400 69307.0 96
  349.300 19802.0 28
  350.400 99010.0 138
  365.900 14851.5 21
  367.500 39604.0 55
  367.900 19802.0 28
  369.300 9901.0 14
  371.200 717822.5 999
  394.300 113861.5 158
  394.500 49505.0 69
  395.300 39604.0 55
  410.900 19802.0 28
  413.500 336634.0 468
  439.500 99010.0 138
  456.400 59406.0 83
//

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