ACCESSION: MSBNK-NaToxAq-NA001671
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 9.250 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$SPLASH: splash10-0abc-0900000000-e9d434db953c67c2f38a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.93
  79.0541 C6H7+ 1 79.0542 -1.87
  91.054 C7H7+ 1 91.0542 -2.28
  105.0697 C8H9+ 1 105.0699 -2.13
  115.054 C9H7+ 1 115.0542 -1.7
  117.0696 C9H9+ 1 117.0699 -2.01
  119.0853 C9H11+ 1 119.0855 -2.23
  128.0617 C10H8+ 1 128.0621 -2.5
  129.0696 C10H9+ 1 129.0699 -2.25
  130.0774 C10H10+ 1 130.0777 -2.35
  131.085 C10H11+ 1 131.0855 -3.73
  133.1009 C10H13+ 1 133.1012 -2.3
  141.0696 C11H9+ 1 141.0699 -2.11
  142.0774 C11H10+ 1 142.0777 -2.11
  143.0852 C11H11+ 1 143.0855 -1.99
  144.093 C11H12+ 1 144.0934 -2.5
  145.1009 C11H13+ 1 145.1012 -1.95
  153.0696 C12H9+ 1 153.0699 -2.1
  154.0772 C12H10+ 1 154.0777 -3
  155.0852 C12H11+ 1 155.0855 -2
  156.093 C12H12+ 1 156.0934 -2.19
  157.1008 C12H13+ 1 157.1012 -2.28
  158.1085 C12H14+ 1 158.109 -3.04
  159.0803 C11H11O+ 1 159.0804 -1.05
  159.1166 C12H15+ 1 159.1168 -1.29
  165.0694 C13H9+ 1 165.0699 -3.11
  167.0856 C13H11+ 1 167.0855 0.66
  168.093 C13H12+ 1 168.0934 -1.8
  169.0648 C12H9O+ 1 169.0648 0.16
  169.1008 C13H13+ 1 169.1012 -2.23
  170.1086 C13H14+ 1 170.109 -2.13
  171.08 C12H11O+ 1 171.0804 -2.68
  171.1166 C13H15+ 1 171.1168 -1.04
  172.0876 C12H12O+ 1 172.0883 -3.82
  172.1243 C13H16+ 1 172.1247 -2.18
  173.1321 C13H17+ 1 173.1325 -2.16
  183.0799 C13H11O+ 1 183.0804 -2.69
  183.1166 C14H15+ 1 183.1168 -1.49
  184.0881 C13H12O+ 1 184.0883 -0.78
  185.0957 C13H13O+ 1 185.0961 -1.93
  185.1321 C14H17+ 1 185.1325 -1.98
  198.1036 C14H14O+ 1 198.1039 -1.52
  200.1192 C14H16O+ 1 200.1196 -1.75
  203.1429 C14H19O+ 1 203.143 -0.91
  213.1263 C15H17O+ 1 213.1274 -4.89
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  77.0386 2076.5 12
  79.0541 6526.5 38
  91.054 6314.9 37
  105.0697 12618.9 74
  115.054 3104 18
  117.0696 3916.8 23
  119.0853 13617.5 80
  128.0617 16056.3 95
  129.0696 22436.6 133
  130.0774 3425.5 20
  131.085 5024.7 29
  133.1009 20101.3 119
  141.0696 36064.2 213
  142.0774 84841.1 502
  143.0852 35472.1 210
  144.093 13542.1 80
  145.1009 11906.5 70
  153.0696 4959.5 29
  154.0772 4529.8 26
  155.0852 147696.3 875
  156.093 51052.5 302
  157.1008 77716.1 460
  158.1085 5124 30
  159.0803 2017.3 11
  159.1166 5758.9 34
  165.0694 2943.1 17
  167.0856 1342 7
  168.093 5479.5 32
  169.0648 1330.9 7
  169.1008 14366.9 85
  170.1086 168527.6 999
  171.08 1974.7 11
  171.1166 2270.1 13
  172.0876 1239.3 7
  172.1243 3311.3 19
  173.1321 2324.1 13
  183.0799 6445.1 38
  183.1166 4851.8 28
  184.0881 3182.5 18
  185.0957 11288.5 66
  185.1321 29626.9 175
  198.1036 2928.3 17
  200.1192 1314.5 7
  203.1429 2749.2 16
  213.1263 1283.5 7
//