ACCESSION: MSBNK-NaToxAq-NA001669
RECORD_TITLE: Pterosin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0ab9-0900000000-e90fa20ff3d7cd827e97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.44
  79.054 C6H7+ 1 79.0542 -2.65
  91.0539 C7H7+ 1 91.0542 -3.62
  105.0697 C8H9+ 1 105.0699 -1.84
  115.0542 C9H7+ 1 115.0542 -0.31
  119.0852 C9H11+ 1 119.0855 -2.74
  128.0618 C10H8+ 1 128.0621 -1.67
  129.0696 C10H9+ 1 129.0699 -2.13
  130.0774 C10H10+ 1 130.0777 -2.47
  131.0852 C10H11+ 1 131.0855 -2.69
  133.1009 C10H13+ 1 133.1012 -1.84
  141.0695 C11H9+ 1 141.0699 -2.44
  142.0774 C11H10+ 1 142.0777 -1.89
  143.0852 C11H11+ 1 143.0855 -1.99
  144.093 C11H12+ 1 144.0934 -2.18
  145.1009 C11H13+ 1 145.1012 -2.06
  153.0695 C12H9+ 1 153.0699 -2.5
  154.0775 C12H10+ 1 154.0777 -1.21
  155.0852 C12H11+ 1 155.0855 -1.81
  156.0931 C12H12+ 1 156.0934 -1.8
  157.1009 C12H13+ 1 157.1012 -1.99
  158.1086 C12H14+ 1 158.109 -2.46
  159.08 C11H11O+ 1 159.0804 -2.97
  159.1166 C12H15+ 1 159.1168 -1.68
  165.0692 C13H9+ 1 165.0699 -4.13
  168.093 C13H12+ 1 168.0934 -2.34
  169.0639 C12H9O+ 1 169.0648 -4.98
  169.1008 C13H13+ 1 169.1012 -1.96
  170.1087 C13H14+ 1 170.109 -1.95
  171.1165 C13H15+ 1 171.1168 -1.84
  172.088 C12H12O+ 1 172.0883 -1.51
  172.1243 C13H16+ 1 172.1247 -2.27
  173.1319 C13H17+ 1 173.1325 -3.05
  183.08 C13H11O+ 1 183.0804 -2.44
  183.1165 C14H15+ 1 183.1168 -1.82
  184.0878 C13H12O+ 1 184.0883 -2.43
  185.0956 C13H13O+ 1 185.0961 -2.51
  185.1321 C14H17+ 1 185.1325 -2.22
  198.1037 C14H14O+ 1 198.1039 -1.05
  200.1194 C14H16O+ 1 200.1196 -0.83
  201.1266 C14H17O+ 1 201.1274 -3.79
  203.1426 C14H19O+ 1 203.143 -2.04
  213.1266 C15H17O+ 1 213.1274 -3.6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.0386 2158.2 9
  79.054 5577.2 23
  91.0539 3557 14
  105.0697 8347.3 35
  115.0542 1279 5
  119.0852 10683.5 44
  128.0618 11303.6 47
  129.0696 15026.3 63
  130.0774 1717.4 7
  131.0852 5468.5 22
  133.1009 22809.3 95
  141.0695 19146.2 80
  142.0774 73831.1 309
  143.0852 40333.6 169
  144.093 11947.1 50
  145.1009 13538.1 56
  153.0695 2175.3 9
  154.0775 3336.8 13
  155.0852 85618.7 359
  156.0931 64698.4 271
  157.1009 110377.4 463
  158.1086 7146.3 29
  159.08 1234.4 5
  159.1166 7507.4 31
  165.0692 1349.2 5
  168.093 3884.2 16
  169.0639 3068.3 12
  169.1008 11091.8 46
  170.1087 238138 999
  171.1165 2019.9 8
  172.088 3876.2 16
  172.1243 5148.4 21
  173.1319 4082.1 17
  183.08 5251.1 22
  183.1165 6967.8 29
  184.0878 4180.5 17
  185.0956 10889.9 45
  185.1321 97821.6 410
  198.1037 7477.2 31
  200.1194 1706.5 7
  201.1266 1740.5 7
  203.1426 17594.3 73
  213.1266 5597.3 23
//