ACCESSION: MSBNK-BAFG-CSL23111019268
RECORD_TITLE: Hydrocodone; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Hydrocodone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₁NO₃
CH$EXACT_MASS: 299.1521
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4
CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3
CH$LINK: CAS 125-29-1
CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.331 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-5900000000-91418c6d59415bcc79cf
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  37.0067 1.1 11
  39.0221 5.7 62
  42.0322 1.3 14
  44.0493 1.9 20
  50.0141 5.8 63
  51.022 16.2 176
  52.0298 1.8 19
  59.9991 1.3 14
  61.0065 5.1 55
  62.0137 11.9 129
  63.0218 17 185
  64.0305 1 10
  65.037 9.9 107
  73.0059 2.1 22
  74.0138 18.4 200
  75.0216 27 294
  76.0293 12.6 137
  77.0375 61.1 665
  78.0449 16 174
  85.0061 2.1 22
  86.0138 5.8 63
  87.0212 10.5 114
  88.0291 17.5 190
  89.0372 29.7 323
  91.0524 6.1 66
  98.0131 3.9 42
  99.0216 2.9 31
  100.0291 1.9 20
  101.0367 12.4 135
  102.0451 44.1 480
  103.0514 1.6 17
  105.0426 1.3 14
  113.0371 36.4 396
  114.0448 17.9 195
  115.053 91.7 999
  116.0617 1 10
  125.0369 2.9 31
  126.0449 43.6 474
  127.0523 46.6 507
  128.0602 34.6 376
  129.043 3.2 34
  137.0394 1.4 15
  138.0449 1.8 19
  139.0528 31.2 339
  141.0665 5.6 61
  150.0445 18.6 202
  151.0525 28.5 310
  152.06 48.7 530
  153.069 2.2 23
  155.0523 9.5 103
  162.0444 0.9 9
  163.0521 7.5 81
  164.0613 3.2 34
  165.0676 4.8 52
  176.0656 1.1 11
  179.059 1.3 14
//