ACCESSION: MSBNK-Eawag-EQ320559
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9300000000-6299955440e9be195128
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.85
  55.0188 C3H3O- 1 55.0189 -2.33
  63.0239 C5H3- 1 63.024 -1.33
  64.0193 C4H2N- 1 64.0193 -0.04
  65.0033 C4HO- 1 65.0033 -0.43
  65.0397 C5H5- 1 65.0397 -0.21
  65.9985 C3NO- 1 65.9985 0.19
  67.0189 C4H3O- 1 67.0189 -0.12
  68.0142 C3H2NO- 1 68.0142 -0.4
  68.9982 C3HO2- 1 68.9982 -0.04
  76.0193 C5H2N- 1 76.0193 0.49
  79.0188 C5H3O- 1 79.0189 -1.62
  84.009 C3H2NO2- 1 84.0091 -0.97
  89.0396 C7H5- 1 89.0397 -0.72
  90.0348 C6H4N- 1 90.0349 -1.59
  91.0187 C6H3O- 1 91.0189 -2.07
  93.0344 C6H5O- 1 93.0346 -2.35
  96.009 C4H2NO2- 1 96.0091 -1.17
  107.0499 C7H7O- 1 107.0502 -3.07
  108.0215 C6H4O2- 1 108.0217 -2.02
  109.0294 C6H5O2- 1 109.0295 -1.31
  114.0349 C8H4N- 1 114.0349 0.15
  116.0507 C8H6N- 1 116.0506 0.75
  117.0346 C8H5O- 1 117.0346 -0.07
  118.0299 C7H4NO- 1 118.0298 0.28
  130.0421 C9H6O- 1 130.0424 -2.03
  131.0375 C8H5NO- 1 131.0377 -1.24
  140.0505 C10H6N- 1 140.0506 -0.59
  142.03 C9H4NO- 1 142.0298 1.22
  143.0504 C10H7O- 1 143.0502 0.99
  144.0454 C9H6NO- 1 144.0455 -0.26
  145.0296 C9H5O2- 1 145.0295 0.6
  155.0376 C10H5NO- 1 155.0377 -0.21
  156.0456 C10H6NO- 1 156.0455 0.53
  158.0377 C10H6O2- 1 158.0373 2.1
  164.0502 C12H6N- 1 164.0506 -2.58
  166.0658 C12H8N- 1 166.0662 -2.55
  167.0502 C12H7O- 1 167.0502 -0.53
  168.045 C11H6NO- 1 168.0455 -2.72
  170.061 C11H8NO- 1 170.0611 -0.93
  172.0403 C10H6NO2- 1 172.0404 -0.59
  181.0537 C12H7NO- 1 181.0533 1.97
  183.0322 C11H5NO2- 1 183.0326 -1.84
  184.0404 C11H6NO2- 1 184.0404 -0.01
  186.0557 C11H8NO2- 1 186.0561 -1.73
  192.045 C13H6NO- 1 192.0455 -2.59
  195.0449 C13H7O2- 1 195.0452 -1.4
  205.0531 C14H7NO- 1 205.0533 -0.99
  220.0405 C14H6NO2- 1 220.0404 0.4
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  50.0036 25845.5 212
  55.0188 3114.8 25
  63.0239 3658.8 30
  64.0193 1440.7 11
  65.0033 16162.9 133
  65.0397 14851 122
  65.9985 121258.4 999
  67.0189 1734.8 14
  68.0142 3423.9 28
  68.9982 11803 97
  76.0193 4084.8 33
  79.0188 1774.3 14
  84.009 1145.3 9
  89.0396 1682.9 13
  90.0348 4655.1 38
  91.0187 1771.9 14
  93.0344 3790.8 31
  96.009 1460 12
  107.0499 941 7
  108.0215 1189.6 9
  109.0294 1422 11
  114.0349 12696.9 104
  116.0507 8216.2 67
  117.0346 9461.7 77
  118.0299 5835.3 48
  130.0421 1828.6 15
  131.0375 3216.8 26
  140.0505 1373.4 11
  142.03 1129 9
  143.0504 1100.2 9
  144.0454 12095.6 99
  145.0296 4073.2 33
  155.0376 5290.5 43
  156.0456 1595.5 13
  158.0377 2533.3 20
  164.0502 1185 9
  166.0658 975.8 8
  167.0502 1601.2 13
  168.045 1957.8 16
  170.061 1601.3 13
  172.0403 4968.8 40
  181.0537 1054.8 8
  183.0322 1292.4 10
  184.0404 6500.5 53
  186.0557 919.9 7
  192.045 1660.8 13
  195.0449 972.4 8
  205.0531 1739.3 14
  220.0405 1399.9 11
//