ACCESSION: MSBNK-NaToxAq-NA001269
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 10.332 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1371
MS$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$SPLASH: splash10-0uxr-0390000000-f0b6eb102efcda4f1a0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0851 C9H11+ 1 119.0855 -3.38
  131.0852 C10H11+ 1 131.0855 -2.2
  133.1009 C10H13+ 1 133.1012 -1.79
  142.0779 C11H10+ 1 142.0777 1.37
  143.0856 C11H11+ 1 143.0855 0.19
  144.0936 C11H12+ 1 144.0934 2
  145.101 C11H13+ 1 145.1012 -1.37
  149.0958 C10H13O+ 1 149.0961 -1.72
  155.0853 C12H11+ 1 155.0855 -1.27
  157.1006 C12H13+ 1 157.1012 -3.88
  158.1085 C12H14+ 1 158.109 -2.97
  159.0802 C11H11O+ 1 159.0804 -1.73
  159.1165 C12H15+ 1 159.1168 -1.97
  163.1114 C11H15O+ 1 163.1117 -1.86
  168.0931 C13H12+ 1 168.0934 -1.59
  171.1165 C13H15+ 1 171.1168 -2.1
  172.088 C12H12O+ 1 172.0883 -1.32
  173.0959 C12H13O+ 1 173.0961 -1.04
  173.1323 C13H17+ 1 173.1325 -1.17
  174.1036 C12H14O+ 1 174.1039 -1.54
  183.1166 C14H15+ 1 183.1168 -1.41
  186.1037 C13H14O+ 1 186.1039 -1.17
  191.1433 C13H19O+ 1 191.143 1.32
  199.1113 C14H15O+ 1 199.1117 -2.18
  201.1271 C14H17O+ 1 201.1274 -1.63
  219.1375 C14H19O2+ 1 219.138 -1.87
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  119.0851 3283.8 12
  131.0852 9032.5 35
  133.1009 4154.8 16
  142.0779 1182 4
  143.0856 3070.1 12
  144.0936 1325.9 5
  145.101 22890.5 90
  149.0958 2046.7 8
  155.0853 3632.5 14
  157.1006 2846.7 11
  158.1085 4043.7 15
  159.0802 1999.2 7
  159.1165 6618.9 26
  163.1114 9346.3 36
  168.0931 13952.6 54
  171.1165 2818.2 11
  172.088 2584.6 10
  173.0959 4905.2 19
  173.1323 37125.2 145
  174.1036 2757.1 10
  183.1166 31354.1 123
  186.1037 12042.8 47
  191.1433 3650.6 14
  199.1113 4135.5 16
  201.1271 254061.6 999
  219.1375 238259.9 936
//