ACCESSION: MSBNK-Keio_Univ-KO001493
RECORD_TITLE: Minocycline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-0011900000-ed3a433871dc9cea2d9f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  92.600 14851.5 7
  141.000 24752.5 11
  169.100 34653.5 15
  172.200 59406.0 26
  180.100 34653.5 15
  187.900 44554.5 20
  189.000 89109.0 39
  208.700 24752.5 11
  226.900 64356.5 28
  228.000 64356.5 28
  228.300 108911.0 48
  246.300 24752.5 11
  264.800 14851.5 7
  283.000 34653.5 15
  286.400 178218.0 79
  288.900 74257.5 33
  292.000 24752.5 11
  325.600 89109.0 39
  336.300 29703.0 13
  368.300 39604.0 17
  371.000 237624.0 105
  374.100 19802.0 9
  394.300 54455.5 24
  396.000 198020.0 87
  411.200 14851.5 7
  413.700 613862.0 271
  438.900 54455.5 24
  439.400 316832.0 140
  456.500 2262378.5 999
//