ACCESSION: MSBNK-Eawag-EQ01073703
RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10737
CH$NAME: Naloxone
CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy-
CH$NAME: 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21NO4
CH$EXACT_MASS: 327.1470582
CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
CH$LINK: CHEBI 91663
CH$LINK: PUBCHEM CID:4425
CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4272
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.211 min
MS$FOCUSED_ION: BASE_PEAK 328.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03di-0049000000-3a825927ef3a1aa62ff3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0806 C5H10N+ 1 84.0808 -1.61
  96.0809 C6H10N+ 1 96.0808 0.81
  161.0597 C10H9O2+ 1 161.0597 -0.01
  173.0598 C11H9O2+ 1 173.0597 0.48
  186.0914 C12H12NO+ 1 186.0913 0.13
  212.0707 C13H10NO2+ 1 212.0706 0.33
  214.0864 C13H12NO2+ 1 214.0863 0.9
  227.0699 C14H11O3+ 1 227.0703 -1.7
  251.0936 C16H13NO2+ 1 251.0941 -1.99
  253.1098 C16H15NO2+ 1 253.1097 0.15
  264.1017 C17H14NO2+ 1 264.1019 -0.86
  268.1331 C17H18NO2+ 1 268.1332 -0.47
  269.1047 C16H15NO3+ 1 269.1046 0.22
  310.1438 C19H20NO3+ 1 310.1438 0.1
  328.1548 C19H22NO4+ 1 328.1543 1.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  84.0806 1588335.1 10
  96.0809 4121259 26
  161.0597 2841045 18
  173.0598 3484731.8 22
  186.0914 1738304.1 11
  212.0707 2863158.5 18
  214.0864 1536218.2 10
  227.0699 4202639.5 27
  251.0936 2936276.2 19
  253.1098 33570612 219
  264.1017 2245056.5 14
  268.1331 28398090 185
  269.1047 12028396 78
  310.1438 153109792 999
  328.1548 13431965 87
//
