ACCESSION: MSBNK-Eawag-EA283006
RECORD_TITLE: Naltrexone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03di-1390000000-091705f6f42bc0f1c209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.48
  118.0648 C8H8N+ 1 118.0651 -3.1
  128.0621 C10H8+ 1 128.0621 0.61
  129.0693 C10H9+ 1 129.0699 -4.62
  146.0601 C9H8NO+ 1 146.06 0.2
  147.0676 C9H9NO+ 1 147.0679 -1.67
  148.0754 C9H10NO+ 1 148.0757 -1.62
  153.0695 C12H9+ 1 153.0699 -2.53
  155.0862 C12H11+ 1 155.0855 4.02
  160.075 C10H10NO+ 1 160.0757 -4.06
  161.0598 C10H9O2+ 1 161.0597 0.83
  165.0697 C13H9+ 1 165.0699 -0.77
  167.0861 C13H11+ 1 167.0855 3.67
  169.0652 C12H9O+ 1 169.0648 2.65
  171.0801 C12H11O+ 1 171.0804 -2.11
  173.0597 C11H9O2+ 1 173.0597 0.08
  179.0849 C14H11+ 1 179.0855 -3.28
  181.065 C13H9O+ 1 181.0648 0.88
  182.0969 C13H12N+ 1 182.0964 2.49
  183.081 C13H11O+ 1 183.0804 2.78
  185.0598 C12H9O2+ 1 185.0597 0.62
  195.0806 C14H11O+ 1 195.0804 0.71
  197.0592 C13H9O2+ 1 197.0597 -2.62
  198.0667 C13H10O2+ 1 198.0675 -4.2
  199.0755 C13H11O2+ 1 199.0754 0.67
  200.0709 C12H10NO2+ 1 200.0706 1.37
  200.1073 C13H14NO+ 1 200.107 1.5
  210.091 C14H12NO+ 1 210.0913 -1.48
  212.0706 C13H10NO2+ 1 212.0706 0.07
  213.0793 C13H11NO2+ 1 213.0784 4.22
  214.0856 C13H12NO2+ 1 214.0863 -2.87
  225.0911 C15H13O2+ 1 225.091 0.59
  226.0863 C14H12NO2+ 1 226.0863 0.24
  227.0701 C14H11O3+ 1 227.0703 -0.8
  227.0944 C14H13NO2+ 1 227.0941 1.58
  228.1019 C14H14NO2+ 1 228.1019 -0.11
  238.1221 C16H16NO+ 1 238.1226 -2.19
  241.1107 C15H15NO2+ 1 241.1097 4.23
  242.1173 C15H16NO2+ 1 242.1176 -0.93
  252.1016 C16H14NO2+ 1 252.1019 -1.17
  267.1253 C17H17NO2+ 1 267.1254 -0.41
  270.1128 C16H16NO3+ 1 270.1125 1.04
  282.15 C18H20NO2+ 1 282.1489 4.02
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0542 77672.6 397
  118.0648 5284.4 27
  128.0621 4654.1 23
  129.0693 5268.9 26
  146.0601 8491.6 43
  147.0676 8594.7 43
  148.0754 9493.1 48
  153.0695 13203.3 67
  155.0862 5330.4 27
  160.075 8596.4 43
  161.0598 48073.9 246
  165.0697 9549.5 48
  167.0861 8364.2 42
  169.0652 7027.2 35
  171.0801 6160.2 31
  173.0597 19620.8 100
  179.0849 7807.5 39
  181.065 22002.8 112
  182.0969 8400.5 42
  183.081 7033.5 35
  185.0598 19999.5 102
  195.0806 9534.7 48
  197.0592 6609 33
  198.0667 8008.5 40
  199.0755 22466.1 114
  200.0709 8734 44
  200.1073 13222.6 67
  210.091 13872.2 70
  212.0706 195204.3 999
  213.0793 34873.4 178
  214.0856 6262.9 32
  225.0911 4351.2 22
  226.0863 53058.1 271
  227.0701 11559.2 59
  227.0944 5567.5 28
  228.1019 75433 386
  238.1221 5530.1 28
  241.1107 5242.5 26
  242.1173 9000.4 46
  252.1016 18120.6 92
  267.1253 112093.3 573
  270.1128 44840.9 229
  282.15 17546.1 89
//