ACCESSION: MSBNK-NaToxAq-NA001411
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 9.228 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$SPLASH: splash10-0abc-0900000000-f8fc8048f5c7d4829d51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.45
  91.0541 C7H7+ 1 91.0542 -1.82
  105.0697 C8H9+ 1 105.0699 -2.07
  115.054 C9H7+ 1 115.0542 -2.27
  117.0694 C9H9+ 1 117.0699 -3.92
  119.0853 C9H11+ 1 119.0855 -2.17
  128.0618 C10H8+ 1 128.0621 -1.73
  129.0696 C10H9+ 1 129.0699 -2.08
  130.0774 C10H10+ 1 130.0777 -2.66
  131.0853 C10H11+ 1 131.0855 -1.6
  133.1009 C10H13+ 1 133.1012 -2.38
  141.0696 C11H9+ 1 141.0699 -1.7
  142.0774 C11H10+ 1 142.0777 -1.79
  143.0852 C11H11+ 1 143.0855 -2.09
  144.0932 C11H12+ 1 144.0934 -0.99
  145.1009 C11H13+ 1 145.1012 -1.79
  153.0699 C12H9+ 1 153.0699 0.37
  154.0775 C12H10+ 1 154.0777 -1.61
  155.0853 C12H11+ 1 155.0855 -1.51
  156.0931 C12H12+ 1 156.0934 -1.79
  157.1009 C12H13+ 1 157.1012 -1.87
  158.109 C12H14+ 1 158.109 -0.2
  159.0797 C11H11O+ 1 159.0804 -4.63
  159.1166 C12H15+ 1 159.1168 -1.32
  163.1118 C11H15O+ 1 163.1117 0.4
  165.0698 C13H9+ 1 165.0699 -0.7
  168.0931 C13H12+ 1 168.0934 -1.45
  169.0644 C12H9O+ 1 169.0648 -2.21
  169.1009 C13H13+ 1 169.1012 -1.81
  170.1087 C13H14+ 1 170.109 -1.72
  171.0802 C12H11O+ 1 171.0804 -1.56
  171.1172 C13H15+ 1 171.1168 2.4
  172.0876 C12H12O+ 1 172.0883 -3.94
  172.1243 C13H16+ 1 172.1247 -1.95
  173.0963 C12H13O+ 1 173.0961 1.11
  173.1318 C13H17+ 1 173.1325 -3.7
  183.0801 C13H11O+ 1 183.0804 -2.08
  183.1165 C14H15+ 1 183.1168 -1.63
  184.0877 C13H12O+ 1 184.0883 -2.82
  185.0958 C13H13O+ 1 185.0961 -1.83
  185.1321 C14H17+ 1 185.1325 -1.87
  198.1033 C14H14O+ 1 198.1039 -3.29
  200.1187 C14H16O+ 1 200.1196 -4.26
  201.1272 C14H17O+ 1 201.1274 -0.84
  203.1426 C14H19O+ 1 203.143 -2.2
  213.1273 C15H17O+ 1 213.1274 -0.45
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  79.0541 8226.7 36
  91.0541 4036.3 17
  105.0697 10700.5 47
  115.054 3245.4 14
  117.0694 1628.9 7
  119.0853 15326.1 67
  128.0618 14803.9 65
  129.0696 23038.1 101
  130.0774 3328.5 14
  131.0853 5186.1 22
  133.1009 22080.5 97
  141.0696 27936.5 123
  142.0774 92481.3 408
  143.0852 40732.7 179
  144.0932 13836.4 61
  145.1009 15995 70
  153.0699 4046.7 17
  154.0775 4901.1 21
  155.0853 132032.1 583
  156.0931 63600.7 281
  157.1009 100053.9 442
  158.109 6064.6 26
  159.0797 2134.8 9
  159.1166 6373.2 28
  163.1118 2134.2 9
  165.0698 4043.4 17
  168.0931 4495.8 19
  169.0644 3726.4 16
  169.1009 14050.2 62
  170.1087 226098.8 999
  171.0802 1688.8 7
  171.1172 1296.9 5
  172.0876 3222.4 14
  172.1243 4694.3 20
  173.0963 1407.1 6
  173.1318 3108.4 13
  183.0801 7500.1 33
  183.1165 5745.7 25
  184.0877 3181.3 14
  185.0958 11029 48
  185.1321 61335.3 271
  198.1033 5441.5 24
  200.1187 1672.6 7
  201.1272 1261.3 5
  203.1426 7558.8 33
  213.1273 2462.4 10
//