ACCESSION: MSBNK-Eawag-EA283004
RECORD_TITLE: Naltrexone; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2830

CH$NAME: Naltrexone
CH$NAME: (5alpha)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.1627
CH$SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
CH$IUPAC: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
CH$LINK: CAS 16590-41-3
CH$LINK: KEGG C07253
CH$LINK: PUBCHEM CID:5360515
CH$LINK: INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N
CH$LINK: CHEMSPIDER 4514524
CH$LINK: COMPTOX DTXSID4046313

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 342.1712
MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-0049000000-de9a717563978f22f02f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.48
  161.0592 C10H9O2+ 1 161.0597 -3.08
  173.0597 C11H9O2+ 1 173.0597 -0.15
  199.0757 C13H11O2+ 1 199.0754 1.73
  201.1154 C13H15NO+ 1 201.1148 2.86
  211.0763 C14H11O2+ 1 211.0754 4.28
  215.0697 C13H11O3+ 1 215.0703 -2.7
  225.0921 C15H13O2+ 1 225.091 4.73
  226.086 C14H12NO2+ 1 226.0863 -1.22
  227.0696 C14H11O3+ 1 227.0703 -3.04
  227.1059 C15H15O2+ 1 227.1067 -3.24
  228.1022 C14H14NO2+ 1 228.1019 1.12
  241.0854 C15H13O3+ 1 241.0859 -2.28
  252.1031 C16H14NO2+ 1 252.1019 4.82
  254.1175 C16H16NO2+ 1 254.1176 -0.1
  267.1252 C17H17NO2+ 1 267.1254 -0.75
  270.1124 C16H16NO3+ 1 270.1125 -0.18
  282.1124 C17H16NO3+ 1 282.1125 -0.32
  282.1488 C18H20NO2+ 1 282.1489 -0.05
  296.165 C19H22NO2+ 1 296.1645 1.74
  306.1493 C20H20NO2+ 1 306.1489 1.35
  324.1593 C20H22NO3+ 1 324.1594 -0.31
  342.1692 C20H24NO4+ 1 342.17 -2.18
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0541 30004.9 19
  161.0592 9599.8 6
  173.0597 11445.3 7
  199.0757 10029.8 6
  201.1154 10774 7
  211.0763 9927 6
  215.0697 7039.5 4
  225.0921 6565.3 4
  226.086 11065.5 7
  227.0696 25797.4 17
  227.1059 12462.4 8
  228.1022 45829.2 30
  241.0854 6448.5 4
  252.1031 10890.2 7
  254.1175 9877.2 6
  267.1252 263733.2 175
  270.1124 287031.6 190
  282.1124 52116 34
  282.1488 159110 105
  296.165 7598.7 5
  306.1493 11939.4 7
  324.1593 1504644.6 999
  342.1692 277202.3 184
//