ACCESSION: MSBNK-Eawag-EQ320502
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.5995
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1922
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$SPLASH: splash10-0006-0001900000-0bc6e4a0b16f4acd3d1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.65
  84.0807 C5H10N+ 1 84.0808 -1.5
  98.0599 C5H8NO+ 1 98.06 -1.63
  126.0548 C6H8NO2+ 1 126.055 -1.15
  154.0497 C7H8NO3+ 1 154.0499 -1.17
  194.0812 C10H12NO3+ 1 194.0812 -0.05
  210.0758 C10H12NO4+ 1 210.0761 -1.31
  215.0572 C12H9NO3+ 1 215.0577 -2.39
  220.0603 C11H10NO4+ 1 220.0604 -0.43
  230.081 C13H12NO3+ 1 230.0812 -0.65
  283.083 C16H13NO4+ 1 283.0839 -3.11
  288.1226 C16H18NO4+ 1 288.123 -1.44
  298.1073 C17H16NO4+ 1 298.1074 -0.42
  300.1225 C17H18NO4+ 1 300.123 -1.81
  312.1222 C18H18NO4+ 1 312.123 -2.64
  316.119 C17H18NO5+ 1 316.1179 3.36
  324.1228 C19H18NO4+ 1 324.123 -0.6
  328.1167 C18H18NO5+ 1 328.1179 -3.87
  337.094 C19H15NO5+ 1 337.0945 -1.5
  340.1173 C19H18NO5+ 1 340.1179 -1.85
  345.1816 C19H25N2O4+ 1 345.1809 1.99
  350.1015 C20H16NO5+ 1 350.1023 -2.37
  352.1178 C20H18NO5+ 1 352.1179 -0.51
  353.0891 C19H15NO6+ 1 353.0894 -0.87
  367.1652 C21H23N2O4+ 1 367.1652 -0.2
  368.113 C20H18NO6+ 1 368.1129 0.23
  369.1794 C21H25N2O4+ 2 369.1809 -4.13
  378.0971 C21H16NO6+ 1 378.0972 -0.3
  380.1124 C21H18NO6+ 1 380.1129 -1.22
  380.1365 C21H20N2O5+ 1 380.1367 -0.38
  381.084 C20H15NO7+ 1 381.0843 -0.93
  395.16 C22H23N2O5+ 1 395.1601 -0.3
  396.1076 C21H18NO7+ 1 396.1078 -0.58
  408.1311 C22H20N2O6+ 1 408.1316 -1.2
  413.1705 C22H25N2O6+ 1 413.1707 -0.56
  414.1187 C21H20NO8+ 3 414.1183 0.93
  423.155 C23H23N2O6+ 1 423.1551 -0.22
  441.1652 C23H25N2O7+ 1 441.1656 -0.9
  458.1912 C23H28N3O7+ 1 458.1922 -2.11
  473.1905 C22H27N5O7+ 1 473.1905 0.04
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.065 160747.2 2
  84.0807 154828.8 2
  98.0599 208900.4 3
  126.0548 328324.4 4
  154.0497 2281538.2 33
  194.0812 71374.5 1
  210.0758 95853.3 1
  215.0572 95773.7 1
  220.0603 81952.5 1
  230.081 258132 3
  283.083 237196.6 3
  288.1226 161517.1 2
  298.1073 430605.5 6
  300.1225 340739.8 5
  312.1222 117406.1 1
  316.119 91964.6 1
  324.1228 412124.2 6
  328.1167 92142.8 1
  337.094 627439.4 9
  340.1173 251525.9 3
  345.1816 72141.7 1
  350.1015 186154.6 2
  352.1178 5949985 88
  353.0891 353694.2 5
  367.1652 408625.6 6
  368.113 492773.4 7
  369.1794 92819.9 1
  378.0971 156196.8 2
  380.1124 208101.5 3
  380.1365 399168.7 5
  381.084 87018 1
  395.16 1847630.9 27
  396.1076 1387649.8 20
  408.1311 718510.5 10
  413.1705 770831.4 11
  414.1187 135411.9 2
  423.155 5818590.5 86
  441.1652 67041808 999
  458.1912 210681.5 3
  473.1905 137844.1 2
//