ACCESSION: MSBNK-Eawag-EA283007
RECORD_TITLE: Naltrexone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-1890000000-148c5608ef92c1dcaac4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.39
  55.0542 C4H7+ 1 55.0542 -0.67
  80.0492 C5H6N+ 1 80.0495 -3.57
  115.0541 C9H7+ 1 115.0542 -0.93
  118.0647 C8H8N+ 1 118.0651 -3.86
  128.0623 C10H8+ 1 128.0621 2.1
  129.0698 C10H9+ 1 129.0699 -0.52
  141.07 C11H9+ 1 141.0699 0.8
  145.0645 C10H9O+ 1 145.0648 -2.08
  146.0599 C9H8NO+ 1 146.06 -0.76
  147.0444 C9H7O2+ 1 147.0441 2.14
  152.0619 C12H8+ 1 152.0621 -1.19
  153.0699 C12H9+ 1 153.0699 0.15
  155.0855 C12H11+ 1 155.0855 0.02
  156.0814 C11H10N+ 1 156.0808 3.81
  157.0651 C11H9O+ 1 157.0648 2.03
  160.0764 C10H10NO+ 1 160.0757 4.43
  161.0594 C10H9O2+ 1 161.0597 -1.59
  165.0698 C13H9+ 1 165.0699 -0.22
  167.0729 C12H9N+ 1 167.073 0
  168.0803 C12H10N+ 1 168.0808 -2.95
  169.0647 C12H9O+ 1 169.0648 -0.6
  171.0436 C11H7O2+ 1 171.0441 -2.9
  171.0812 C12H11O+ 1 171.0804 4.43
  173.0602 C11H9O2+ 1 173.0597 2.8
  179.0856 C14H11+ 1 179.0855 0.46
  180.081 C13H10N+ 1 180.0808 1.47
  181.0644 C13H9O+ 1 181.0648 -1.89
  184.0522 C12H8O2+ 1 184.0519 1.52
  184.0755 C12H10NO+ 1 184.0757 -1.2
  185.06 C12H9O2+ 1 185.0597 1.43
  185.0835 C12H11NO+ 1 185.0835 -0.3
  194.0964 C14H12N+ 1 194.0964 -0.39
  195.0807 C14H11O+ 1 195.0804 1.27
  196.0748 C13H10NO+ 1 196.0757 -4.74
  198.0914 C13H12NO+ 1 198.0913 0.1
  200.071 C12H10NO2+ 1 200.0706 1.77
  200.1069 C13H14NO+ 1 200.107 -0.4
  210.092 C14H12NO+ 1 210.0913 3.09
  211.0636 C13H9NO2+ 1 211.0628 3.7
  212.0705 C13H10NO2+ 1 212.0706 -0.31
  213.0784 C13H11NO2+ 1 213.0784 -0.28
  226.0859 C14H12NO2+ 1 226.0863 -1.7
  228.1027 C14H14NO2+ 1 228.1019 3.7
  238.1231 C16H16NO+ 1 238.1226 2.01
  240.1019 C15H14NO2+ 1 240.1019 0.19
  252.1012 C16H14NO2+ 1 252.1019 -2.88
  267.1248 C17H17NO2+ 1 267.1254 -2.25
  270.1118 C16H16NO3+ 1 270.1125 -2.55
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0384 6149.9 29
  55.0542 56322.3 272
  80.0492 4329.9 20
  115.0541 9844.5 47
  118.0647 6253.7 30
  128.0623 5586.8 27
  129.0698 4870.9 23
  141.07 8730.9 42
  145.0645 9833.1 47
  146.0599 6533.6 31
  147.0444 8116.3 39
  152.0619 10156.4 49
  153.0699 22828.7 110
  155.0855 9787.6 47
  156.0814 5889.4 28
  157.0651 11441.5 55
  160.0764 4467 21
  161.0594 35604.5 172
  165.0698 16354.1 79
  167.0729 5542 26
  168.0803 6581.1 31
  169.0647 7163.1 34
  171.0436 4610.9 22
  171.0812 5498.8 26
  173.0602 12810.7 61
  179.0856 6249.5 30
  180.081 7882.6 38
  181.0644 12879.1 62
  184.0522 9159.9 44
  184.0755 32694.7 158
  185.06 25676.3 124
  185.0835 5420.4 26
  194.0964 6001.9 29
  195.0807 5019.2 24
  196.0748 6826.4 33
  198.0914 8503.6 41
  200.071 7210.7 34
  200.1069 7977.1 38
  210.092 11584.9 56
  211.0636 26510.5 128
  212.0705 206561.8 999
  213.0784 25723.5 124
  226.0859 30736.9 148
  228.1027 15475.5 74
  238.1231 4634 22
  240.1019 8360.3 40
  252.1012 8249.7 39
  267.1248 13454.7 65
  270.1118 3899 18
//