ACCESSION: MSBNK-Eawag-EA283010
RECORD_TITLE: Naltrexone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-00di-0049000000-a20ede951b350fa97a31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.85
56.0494 C3H6N+ 1 56.0495 -0.99
148.0756 C9H10NO+ 1 148.0757 -0.88
161.0595 C10H9O2+ 1 161.0597 -1.28
173.06 C11H9O2+ 1 173.0597 1.76
181.0649 C13H9O+ 1 181.0648 0.43
185.0595 C12H9O2+ 1 185.0597 -0.95
199.0759 C13H11O2+ 1 199.0754 2.63
201.1152 C13H15NO+ 1 201.1148 1.76
209.0963 C15H13O+ 1 209.0961 0.85
210.0906 C14H12NO+ 1 210.0913 -3.71
211.0752 C14H11O2+ 1 211.0754 -0.79
213.0793 C13H11NO2+ 1 213.0784 4.13
213.0908 C14H13O2+ 1 213.091 -1.11
215.0701 C13H11O3+ 1 215.0703 -0.93
225.0906 C15H13O2+ 1 225.091 -1.63
226.0862 C14H12NO2+ 1 226.0863 -0.2
227.0705 C14H11O3+ 1 227.0703 0.83
227.1064 C15H15O2+ 1 227.1067 -1.08
228.1018 C14H14NO2+ 1 228.1019 -0.33
240.1011 C15H14NO2+ 1 240.1019 -3.27
252.102 C16H14NO2+ 1 252.1019 0.42
253.1222 C17H17O2+ 1 253.1223 -0.54
254.1175 C16H16NO2+ 1 254.1176 -0.26
264.1015 C17H14NO2+ 1 264.1019 -1.34
264.1381 C18H18NO+ 1 264.1383 -0.72
267.1253 C17H17NO2+ 1 267.1254 -0.3
269.1051 C16H15NO3+ 1 269.1046 1.84
270.1123 C16H16NO3+ 1 270.1125 -0.44
282.1127 C17H16NO3+ 1 282.1125 0.78
282.1487 C18H20NO2+ 1 282.1489 -0.44
296.1654 C19H22NO2+ 1 296.1645 3.02
306.1478 C20H20NO2+ 1 306.1489 -3.35
324.1594 C20H22NO3+ 1 324.1594 -0.19
342.1696 C20H24NO4+ 1 342.17 -1.04
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0542 14934.5 15
56.0494 2908.4 3
148.0756 4511.7 4
161.0595 5566.7 5
173.06 3761.6 3
181.0649 3375.2 3
185.0595 3016 3
199.0759 6473.7 6
201.1152 6651.2 6
209.0963 2925.4 3
210.0906 4129.4 4
211.0752 5723.6 6
213.0793 2702.3 2
213.0908 4011.3 4
215.0701 4520.1 4
225.0906 4019.6 4
226.0862 4724.9 4
227.0705 24494.4 25
227.1064 6702.7 7
228.1018 21450.1 22
240.1011 3185.6 3
252.102 5022.6 5
253.1222 2824 2
254.1175 6404.6 6
264.1015 4099.1 4
264.1381 3184 3
267.1253 149844 157
269.1051 4348 4
270.1123 184284.6 193
282.1127 29715.4 31
282.1487 104698.3 109
296.1654 8442 8
306.1478 6899.2 7
324.1594 951171.5 999
342.1696 168166.3 176
//
