ACCESSION: MSBNK-Eawag-EQ362901
RECORD_TITLE: delta9-Tetrahydrocannabinol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3629

CH$NAME: delta9-Tetrahydrocannabinol
CH$NAME: delta9-THC
CH$NAME: 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.22458
CH$SMILES: CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O
CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
CH$LINK: CAS 76-03-9
CH$LINK: PUBCHEM CID:2978
CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2872

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 17.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2837
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
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 1.9.6

PK$SPLASH: splash10-014i-0009000000-4a08431a2073100680c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 1.21
  81.0699 C6H9+ 1 81.0699 0.29
  93.0699 C7H9+ 1 93.0699 0.25
  109.1013 C8H13+ 1 109.1012 0.85
  135.1169 C10H15+ 1 135.1168 0.47
  181.1224 C11H17O2+ 1 181.1223 0.57
  185.1173 C10H17O3+ 1 185.1172 0.64
  193.1224 C12H17O2+ 1 193.1223 0.33
  207.1379 C13H19O2+ 1 207.138 -0.27
  219.138 C14H19O2+ 1 219.138 0.43
  221.1538 C14H21O2+ 1 221.1536 0.97
  233.1538 C15H21O2+ 1 233.1536 0.66
  235.169 C15H23O2+ 1 235.1693 -0.92
  259.1704 C17H23O2+ 1 259.1693 4.26
  315.232 C21H31O2+ 1 315.2319 0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.07 88480.8 2
  81.0699 232614.5 5
  93.0699 123771.4 2
  109.1013 66399.6 1
  135.1169 247147.5 5
  181.1224 173204.3 4
  185.1173 411387.6 9
  193.1224 442192.7 10
  207.1379 47330.1 1
  219.138 56620.2 1
  221.1538 283421.5 6
  233.1538 211636.1 5
  235.169 83772.3 2
  259.1704 296260.8 7
  315.232 41636188 999
//