ACCESSION: MSBNK-Eawag-EA281714
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2817

CH$NAME: Cocaine
CH$NAME: (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
CH$LINK: CAS 50-36-2
CH$LINK: CHEBI 27958
CH$LINK: KEGG C01416
CH$LINK: PUBCHEM CID:446220
CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N
CH$LINK: CHEMSPIDER 10194104
CH$LINK: COMPTOX DTXSID2038443

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 304.1557
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0900000000-c18cf276038cf1946f20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 0.04
  108.0808 C7H10N+ 1 108.0808 0.13
  118.0414 C8H6O+ 1 118.0413 0.62
  119.0491 C8H7O+ 1 119.0491 -0.09
  122.0964 C8H12N+ 1 122.0964 -0.21
  150.0914 C9H12NO+ 1 150.0913 0.13
  151.0753 C9H11O2+ 1 151.0754 -0.04
  182.1177 C10H16NO2+ 1 182.1176 0.8
  272.128 C16H18NO3+ 1 272.1281 -0.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0542 8828.7 1
  93.0699 6024.6 1
  108.0808 47990.2 10
  118.0414 4783.8 1
  119.0491 21362.6 4
  122.0964 18270.7 3
  150.0914 136643.3 29
  151.0753 11833.4 2
  182.1177 4636636 999
  272.128 53815.5 11
//