ACCESSION: MSBNK-NaToxAq-NA001659
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 33

CH$NAME: Pterosin B
CH$NAME: (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈O₂
CH$EXACT_MASS: 218.1307
CH$SMILES: C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
CH$IUPAC: InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
CH$LINK: CAS 35349-03-2
CH$LINK: PUBCHEM CID:115049
CH$LINK: INCHIKEY SJNCSXMTBXDZQA-SECBINFHSA-N
CH$LINK: CHEMSPIDER 102965
CH$LINK: COMPTOX DTXSID70955715

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.560 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0117
MS$FOCUSED_ION: PRECURSOR_M/Z 219.138
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 2.12.0

PK$SPLASH: splash10-00re-0900000000-4b8f084980309a8ef944
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0854 C9H11+ 1 119.0855 -1.4
  129.0698 C10H9+ 1 129.0699 -0.48
  130.0776 C10H10+ 1 130.0777 -0.71
  131.0855 C10H11+ 1 131.0855 -0.36
  142.078 C11H10+ 1 142.0777 1.87
  143.0852 C11H11+ 1 143.0855 -2.63
  144.0932 C11H12+ 1 144.0934 -0.91
  145.1009 C11H13+ 1 145.1012 -1.64
  159.0801 C11H11O+ 1 159.0804 -2.29
  168.0931 C13H12+ 1 168.0934 -1.25
  171.0805 C12H11O+ 1 171.0804 0.17
  173.096 C12H13O+ 1 173.0961 -0.7
  173.132 C13H17+ 1 173.1325 -2.78
  183.1163 C14H15+ 1 183.1168 -3.07
  186.1036 C13H14O+ 1 186.1039 -1.51
  201.1272 C14H17O+ 1 201.1274 -1.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  119.0854 1516.1 204
  129.0698 2587.2 348
  130.0776 1854.3 249
  131.0855 2097 282
  142.078 1153.3 155
  143.0852 3942.4 531
  144.0932 1943.7 261
  145.1009 7415.5 999
  159.0801 1321.2 177
  168.0931 4382.4 590
  171.0805 1474.7 198
  173.096 3479 468
  173.132 2211.9 297
  183.1163 1245 167
  186.1036 5457.7 735
  201.1272 2863.9 385
//