ACCESSION: MSBNK-Eawag-EA283014
RECORD_TITLE: Naltrexone; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0009000000-59ab0ef68d6e13a7d085
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  227.0705 C14H11O3+ 1 227.0703 0.88
  267.1251 C17H17NO2+ 1 267.1254 -0.94
  269.1171 C17H17O3+ 1 269.1172 -0.34
  270.1124 C16H16NO3+ 1 270.1125 -0.33
  282.1122 C17H16NO3+ 1 282.1125 -0.81
  282.1491 C18H20NO2+ 1 282.1489 0.8
  306.1499 C20H20NO2+ 1 306.1489 3.48
  324.1594 C20H22NO3+ 1 324.1594 -0.22
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  227.0705 4015.6 1
  267.1251 7501.5 3
  269.1171 2495.8 1
  270.1124 31224.6 13
  282.1122 10158.2 4
  282.1491 2467.4 1
  306.1499 2255.7 1
  324.1594 2238609.4 999
//