ACCESSION: MSBNK-Eawag-EQ01073702
RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-03fr-0009000000-c074a0fee5a3b9f3e0f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  253.1103 C16H15NO2+ 1 253.1097 2.2
  268.1331 C17H18NO2+ 1 268.1332 -0.47
  310.1438 C19H20NO3+ 1 310.1438 0.2
  328.1545 C19H22NO4+ 1 328.1543 0.36
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  253.1103 6486242 30
  268.1331 4345626.5 20
  310.1438 212826384 999
  328.1545 194855792 914
//
