MassBank Record: AC000644

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Zeranol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000644
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zeranol
CH$NAME: zearanol
CH$NAME: (7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
CH$COMPOUND_CLASS: Synthetic nonsteroidal estrogen; Fungal metabolite related
CH$FORMULA: C18H26O5
CH$EXACT_MASS: 322.17802999999997837221599183976650238037109375
CH$SMILES: C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
CH$IUPAC: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
CH$LINK: CAS 26538-44-3
CH$LINK: CHEMSPIDER 2271133
CH$LINK: COMPTOX DTXSID4022315
CH$LINK: INCHIKEY DWTTZBARDOXEAM-GXTWGEPZSA-N
CH$LINK: PUBCHEM CID:2999413

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: NAPS_RTI 972
AC$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 305.1761
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1742
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a4i-1927000000-02b48a603edeb434fed5
PK$ANNOTATION: 87.0447 C4H7O2+ 7.4
  161.0597 C10H9O2+ -0.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  81.0708 223056.3125 58
  87.0441 121426.7421875 31
  95.0855 168812.71875 44
  109.1012 253648.28125 66
  123.0441 1397105.0 371
  123.1168 237528.484375 62
  149.0597 725414.5 192
  161.0597 145908.65625 37
  163.0754 728116.75 193
  167.0339 243058.703125 63
  175.0754 229229.53125 60
  177.0546 203617.359375 53
  177.091 142935.5 37
  189.091 238131.796875 62
  203.1067 120743.1171875 31
  207.0652 151948.4375 39
  269.1536 262269.5625 68
  278.1742 127477.0 33
  287.1642 840953.5625 223
  305.1747 3746766.5 999
//