ACCESSION: MSBNK-Eawag-EQ01073708
RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [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: (4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-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$LINK: PUBCHEM CID:5284596
CH$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 70 % (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 2.062 min
MS$FOCUSED_ION: BASE_PEAK 328.1539
MS$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$SPLASH: splash10-0ufr-1910000000-06ab7960d78b4827d1a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.69
  53.0387 C4H5+ 1 53.0386 2.38
  55.0179 C3H3O+ 1 55.0178 1.43
  65.0386 C5H5+ 1 65.0386 0.21
  77.0385 C6H5+ 1 77.0386 -0.62
  79.0543 C6H7+ 1 79.0542 0.41
  89.0386 C7H5+ 1 89.0386 -0.05
  91.0541 C7H7+ 1 91.0542 -1.34
  95.0491 C6H7O+ 1 95.0491 -0.73
  102.0467 C8H6+ 1 102.0464 2.57
  103.0542 C8H7+ 1 103.0542 0.1
  115.0542 C9H7+ 1 115.0542 -0.15
  117.0574 C8H7N+ 1 117.0573 1.24
  118.0414 C8H6O+ 1 118.0413 0.31
  127.054 C10H7+ 1 127.0542 -1.88
  128.062 C10H8+ 1 128.0621 -0.38
  129.0699 C10H9+ 1 129.0699 0.44
  131.049 C9H7O+ 1 131.0491 -1.02
  139.054 C11H7+ 1 139.0542 -1.28
  140.0493 C10H6N+ 1 140.0495 -1.58
  140.062 C11H8+ 1 140.0621 -0.51
  141.0701 C11H9+ 1 141.0699 1.66
  145.0643 C10H9O+ 1 145.0648 -3.26
  152.0619 C12H8+ 1 152.0621 -1.24
  153.0701 C12H9+ 1 153.0699 1.47
  154.0648 C11H8N+ 1 154.0651 -2.08
  156.0565 C11H8O+ 1 156.057 -3.07
  156.0811 C11H10N+ 1 156.0808 2.08
  157.0646 C11H9O+ 1 157.0648 -1.28
  165.0699 C13H9+ 1 165.0699 0.3
  166.0655 C12H8N+ 1 166.0651 2.53
  167.0731 C12H9N+ 1 167.073 0.79
  176.0624 C14H8+ 1 176.0621 2.02
  180.0814 C13H10N+ 1 180.0808 3.39
  183.0679 C12H9NO+ 1 183.0679 0.33
  185.0593 C12H9O2+ 1 185.0597 -2.26
  202.0776 C16H10+ 1 202.0777 -0.31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  51.0229 620544.2 35
  53.0387 940439.3 54
  55.0179 1553202.1 89
  65.0386 1961578.1 113
  77.0385 1142680 65
  79.0543 750012.4 43
  89.0386 2439297 140
  91.0541 3971788.8 229
  95.0491 2337459 134
  102.0467 1285182.2 74
  103.0542 2654433.8 153
  115.0542 12261168 707
  117.0574 1490768.2 86
  118.0414 1248280.1 72
  127.054 2859724.8 165
  128.062 17310742 999
  129.0699 1664505.5 96
  131.049 1353161.9 78
  139.054 4182453.8 241
  140.0493 1247853.1 72
  140.062 589298.8 34
  141.0701 1743846.4 100
  145.0643 2404607.8 138
  152.0619 7951242 458
  153.0701 1583684.6 91
  154.0648 6092530.5 351
  156.0565 839528.4 48
  156.0811 742155.7 42
  157.0646 1120272.5 64
  165.0699 2105457.5 121
  166.0655 1402285.2 80
  167.0731 2274593.2 131
  176.0624 559901.3 32
  180.0814 1689743.5 97
  183.0679 3248496.5 187
  185.0593 953077.6 55
  202.0776 15386201 887
//
