ACCESSION: MSBNK-BAFG-CSL23111019266
RECORD_TITLE: Hydrocodone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-1900000000-7ab399f73afadef61c41
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  39.022 3 17
  44.0485 5.1 29
  51.0217 8.5 48
  55.0173 2.9 16
  61.0056 2.1 12
  62.0139 4.8 27
  63.0216 8.2 47
  65.0374 7.6 43
  74.0142 7.2 41
  75.0216 13.2 75
  76.0298 7.3 41
  77.0373 68.1 390
  78.0451 20.7 118
  86.0126 2.2 12
  87.0214 3.5 20
  88.0293 14.5 83
  89.0374 23.8 136
  91.0532 10.5 60
  101.0372 20.4 116
  102.0451 56.3 322
  103.0525 4 22
  113.0372 33.9 194
  114.0451 47.7 273
  115.053 174.2 999
  116.0604 3.5 20
  125.0365 4.1 23
  126.0452 47.7 273
  127.0531 130.7 749
  128.061 141.1 809
  129.0427 3.3 18
  129.0672 3.8 21
  131.047 2.2 12
  139.0527 40.5 232
  140.0596 5.1 29
  141.0329 4.3 24
  141.0685 36.3 208
  142.0387 3.3 18
  143.0493 2.5 14
  150.0437 12.7 72
  151.0537 42.7 244
  152.0609 132.8 761
  153.0689 21.3 122
  155.0506 44 252
  156.0521 1.7 9
  163.0521 11.2 64
  164.0605 8.8 50
  165.0686 21.2 121
  168.0553 3.4 19
  169.0288 4.9 28
  169.0626 3.7 21
  170.0352 6.7 38
  176.0599 1.9 10
  179.0589 2.2 12
  181.062 3.2 18
  183.043 8.4 48
  189.0708 1.9 10
//