ACCESSION: MSBNK-NaToxAq-NA001161
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 60%; 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 35

CH$NAME: Pterosin A
CH$NAME: (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.1412
CH$SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO
CH$IUPAC: InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1
CH$LINK: CAS 37124-17-7
CH$LINK: PUBCHEM CID:135017
CH$LINK: INCHIKEY BDZJLPDYMKPKGC-HNNXBMFYSA-N
CH$LINK: CHEMSPIDER 118974
CH$LINK: COMPTOX DTXSID60957329

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 9.273 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1476
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
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$SPLASH: splash10-059i-0920000000-66d4f30d75e4750572d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.1006 C10H13+ 1 133.1012 -4.21
  142.0773 C11H10+ 1 142.0777 -2.87
  143.0851 C11H11+ 1 143.0855 -2.74
  145.1006 C11H13+ 1 145.1012 -3.65
  155.0852 C12H11+ 1 155.0855 -2
  156.0928 C12H12+ 1 156.0934 -3.55
  157.1007 C12H13+ 1 157.1012 -2.75
  159.1161 C12H15+ 1 159.1168 -4.43
  170.1086 C13H14+ 1 170.109 -2.44
  172.088 C12H12O+ 1 172.0883 -1.72
  173.1317 C13H17+ 1 173.1325 -4.3
  185.132 C14H17+ 1 185.1325 -2.6
  201.1266 C14H17O+ 1 201.1274 -4.13
  203.1425 C14H19O+ 1 203.143 -2.59
  213.1272 C15H17O+ 1 213.1274 -1.1
  231.1374 C15H19O2+ 1 231.138 -2.33
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  133.1006 3720 62
  142.0773 5292.1 89
  143.0851 6754.1 114
  145.1006 1561.8 26
  155.0852 2543.6 43
  156.0928 6503 110
  157.1007 23802.1 402
  159.1161 1726.3 29
  170.1086 39362.9 666
  172.088 1116.2 18
  173.1317 1786.2 30
  185.132 59012.6 999
  201.1266 1437.5 24
  203.1425 24684.4 417
  213.1272 5194.6 87
  231.1374 4633.5 78
//