ACCESSION: MSBNK-Keio_Univ-KO003566
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-0f8i-1159000000-8e48b5ce1c715cfd049f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  84.000 24752.5 48
  98.100 168317.0 330
  123.300 49505.0 97
  136.000 54455.5 107
  153.800 54455.5 107
  177.800 19802.0 39
  189.100 44554.5 87
  190.200 14851.5 29
  194.600 24752.5 48
  215.300 153465.5 301
  230.300 94059.5 184
  241.800 19802.0 39
  267.200 24752.5 48
  269.200 34653.5 68
  272.600 19802.0 39
  283.400 440594.5 863
  285.000 14851.5 29
  298.500 69307.0 136
  300.700 64356.5 126
  324.300 59406.0 116
  328.500 34653.5 68
  334.600 19802.0 39
  335.600 29703.0 58
  337.400 509901.5 999
  352.400 267327.0 524
  353.400 123762.5 242
  363.700 44554.5 87
  364.600 34653.5 68
  365.200 34653.5 68
  367.300 39604.0 78
  368.300 14851.5 29
  380.600 29703.0 58
  395.200 24752.5 48
//