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MassBank Record: AC000646

Zeranol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H2O+H]+

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

ACCESSION: AC000646
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 55; 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: 322.17803
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$LINK: INCHIKEY DWTTZBARDOXEAM-GXTWGEPZSA-N
CH$LINK: CAS 26538-44-3
CH$LINK: PUBCHEM CID:2999413
CH$LINK: CHEMSPIDER 2271133
CH$LINK: COMPTOX DTXSID4022315

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
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$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: NAPS_RTI 972
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 123.0448
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1742
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0229-3900000000-a782f6a85bbfb31b2003
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  109.102 C8H13+ 7.41
  123.0448 C7H7O2+ 6.05
  137.0603 C8H9O2+ 4.32
  149.0603 C9H9O2+ 3.97
  161.0603 C10H9O2+ 3.68
  163.0762 C10H11O2+ 5.15
  175.0764 C11H11O2+ 5.94
  177.055 C10H9O3+ 2.16
  193.0504 C10H9O4+ 4.52
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0538 127264.0390625 55
  55.0553 220815.828125 97
  56.5098 134989.734375 59
  67.0553 620370.5 276
  69.0275 168819.140625 74
  69.071 177867.828125 78
  79.0553 137552.421875 60
  81.0707 697003.5 310
  88.2654 154657.734375 68
  109.1012 173578.171875 76
  121.0661 176660.921875 77
  123.0441 2237043.0 999
  137.0597 163032.5625 71
  149.0597 1005739.1875 448
  161.0597 1288932.375 575
  163.0754 303492.53125 134
  175.0754 341563.625 151
  177.0546 383830.59375 170
  193.0495 241358.6875 106
  243.4695 169959.21875 74
  263.7126 165924.203125 73
//

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