ACCESSION: MSBNK-Eawag-EQ320551
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3205

CH$NAME: Minocycline
CH$NAME: Minocin
CH$NAME: (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₇N₃O₇
CH$EXACT_MASS: 457.18490
CH$SMILES: [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
CH$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: CHEBI 50694
CH$LINK: KEGG C07225
CH$LINK: LIPIDMAPS LMPK07000002
CH$LINK: PUBCHEM CID:54675783
CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: CHEMSPIDER 16735907
CH$LINK: COMPTOX DTXSID1045033

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 456.1772
MS$FOCUSED_ION: PRECURSOR_M/Z 456.1776
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-0001900000-6e678a7f126753a02d03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  142.0144 C5H4NO4- 1 142.0146 -1.63
  169.0617 C7H9N2O3- 1 169.0619 -0.8
  180.0302 C8H6NO4- 1 180.0302 -0.34
  209.0932 C10H13N2O3- 1 209.0932 -0.08
  230.0821 C13H12NO3- 1 230.0823 -0.55
  286.1082 C16H16NO4- 1 286.1085 -0.81
  308.0924 C18H14NO4- 1 308.0928 -1.34
  327.1715 C19H23N2O3- 1 327.1714 0.16
  339.1343 C19H19N2O4- 1 339.135 -2.21
  350.1031 C20H16NO5- 1 350.1034 -0.76
  351.1704 C21H23N2O3- 2 351.1714 -2.92
  365.1132 C20H17N2O5- 1 365.1143 -3.05
  367.1661 C21H23N2O4- 1 367.1663 -0.66
  368.1133 C20H18NO6- 1 368.114 -1.88
  368.1614 C20H22N3O4- 2 368.1616 -0.6
  369.1817 C21H25N2O4- 1 369.182 -0.79
  371.1611 C20H23N2O5- 1 371.1612 -0.5
  383.1242 C20H19N2O6- 1 383.1249 -1.8
  384.1921 C21H26N3O4- 1 384.1929 -2.11
  393.1089 C21H17N2O6- 1 393.1092 -0.66
  394.0928 C21H16NO7- 1 394.0932 -1.05
  394.1768 C22H24N3O4- 1 394.1772 -1.12
  395.1608 C22H23N2O5- 1 395.1612 -1.05
  411.1196 C21H19N2O7- 1 411.1198 -0.47
  412.1876 C22H26N3O5- 1 412.1878 -0.45
  413.1718 C22H25N2O6- 1 413.1718 -0.02
  421.1413 C23H21N2O6- 1 421.1405 1.78
  428.1827 C22H26N3O6- 1 428.1827 -0.09
  438.167 C23H24N3O6- 1 438.1671 -0.23
  439.151 C23H23N2O7- 1 439.1511 -0.24
  456.1777 C23H26N3O7- 1 456.1776 0.21
  457.1614 C23H25N2O8- 2 457.1616 -0.61
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  142.0144 65319.6 13
  169.0617 71474.9 15
  180.0302 102323.7 21
  209.0932 6341.6 1
  230.0821 30012 6
  286.1082 333064.2 70
  308.0924 5908.7 1
  327.1715 6887.7 1
  339.1343 9965 2
  350.1031 32300.7 6
  351.1704 5821.3 1
  365.1132 6674.7 1
  367.1661 12464.3 2
  368.1133 25378.3 5
  368.1614 6264.4 1
  369.1817 20848.9 4
  371.1611 829236.1 176
  383.1242 12458.6 2
  384.1921 18247.1 3
  393.1089 29362 6
  394.0928 160109.3 34
  394.1768 12432.9 2
  395.1608 45500.2 9
  411.1196 144245.1 30
  412.1876 19862.2 4
  413.1718 1727987.8 368
  421.1413 5974.7 1
  428.1827 8674 1
  438.167 81940.1 17
  439.151 840895.3 179
  456.1777 4686915.5 999
  457.1614 212901.2 45
//