ACCESSION: MSBNK-Keio_Univ-KO003565
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 458
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udl-0219400000-07d734cb9f459b083f55
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  74.000 19802.0 20
  97.900 24752.5 25
  125.900 59406.0 60
  135.800 103960.5 105
  137.800 24752.5 25
  150.000 24752.5 25
  154.300 257426.0 260
  164.900 49505.0 50
  170.300 29703.0 30
  176.900 14851.5 15
  192.700 19802.0 20
  203.900 29703.0 30
  215.200 24752.5 25
  218.100 44554.5 45
  220.100 49505.0 50
  230.400 39604.0 40
  268.900 14851.5 15
  282.100 29703.0 30
  283.300 123762.5 125
  292.800 9901.0 10
  298.500 94059.5 95
  300.700 84158.5 85
  307.500 39604.0 40
  309.600 24752.5 25
  311.100 29703.0 30
  324.700 29703.0 30
  337.400 262376.5 265
  340.200 54455.5 55
  350.100 24752.5 25
  352.500 990100.0 999
  353.500 143564.5 145
  363.400 39604.0 40
  365.400 39604.0 40
  367.500 74257.5 75
  368.600 84158.5 85
  377.500 34653.5 35
  381.400 79208.0 80
  395.600 128713.0 130
  396.200 108911.0 110
  413.800 54455.5 55
  423.600 108911.0 110
  441.600 940595.0 949
//