ACCESSION: MSBNK-NaToxAq-NA001779
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 10.329 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0117
MS$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$SPLASH: splash10-05i3-0900000000-2625dd38a0373fefbb1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.35
  79.0541 C6H7+ 1 79.0542 -2.03
  91.0541 C7H7+ 1 91.0542 -1.79
  93.0697 C7H9+ 1 93.0699 -1.94
  103.0542 C8H7+ 1 103.0542 -0.54
  105.0697 C8H9+ 1 105.0699 -1.73
  107.0853 C8H11+ 1 107.0855 -2.15
  115.054 C9H7+ 1 115.0542 -1.7
  116.0618 C9H8+ 1 116.0621 -1.75
  117.0697 C9H9+ 1 117.0699 -1.54
  119.0853 C9H11+ 1 119.0855 -2
  128.0618 C10H8+ 1 128.0621 -1.69
  129.0697 C10H9+ 1 129.0699 -1.68
  130.0775 C10H10+ 1 130.0777 -1.78
  131.0853 C10H11+ 1 131.0855 -1.54
  132.0929 C10H12+ 1 132.0934 -3.61
  133.101 C10H13+ 1 133.1012 -1.39
  141.0697 C11H9+ 1 141.0699 -1.02
  142.0775 C11H10+ 1 142.0777 -1.24
  143.0853 C11H11+ 1 143.0855 -1.33
  144.057 C10H8O+ 1 144.057 0.54
  144.0932 C11H12+ 1 144.0934 -1.32
  145.0646 C10H9O+ 1 145.0648 -1.66
  145.101 C11H13+ 1 145.1012 -1.3
  152.0618 C12H8+ 1 152.0621 -1.4
  153.0697 C12H9+ 1 153.0699 -1.1
  154.0774 C12H10+ 1 154.0777 -2.09
  155.0854 C12H11+ 1 155.0855 -1.1
  156.0931 C12H12+ 1 156.0934 -1.87
  157.0646 C11H9O+ 1 157.0648 -0.93
  157.101 C12H13+ 1 157.1012 -1.08
  158.0724 C11H10O+ 1 158.0726 -1.5
  158.1087 C12H14+ 1 158.109 -1.66
  159.0802 C11H11O+ 1 159.0804 -1.4
  165.0697 C13H9+ 1 165.0699 -1.19
  167.0852 C13H11+ 1 167.0855 -1.84
  168.0932 C13H12+ 1 168.0934 -0.84
  171.0802 C12H11O+ 1 171.0804 -1.3
  172.088 C12H12O+ 1 172.0883 -1.39
  173.0958 C12H13O+ 1 173.0961 -1.56
  183.1166 C14H15+ 1 183.1168 -1.32
  185.0956 C13H13O+ 1 185.0961 -2.68
  186.1037 C13H14O+ 1 186.1039 -1.12
  201.1281 C14H17O+ 1 201.1274 3.64
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0539 1281.7 21
  79.0541 2874.4 48
  91.0541 21971.1 369
  93.0697 1865.4 31
  103.0542 1971.9 33
  105.0697 32303.9 543
  107.0853 1394.4 23
  115.054 11763.8 197
  116.0618 6461.5 108
  117.0697 11885.1 199
  119.0853 13790.7 231
  128.0618 25354.9 426
  129.0697 43773.6 735
  130.0775 27848.9 468
  131.0853 13079.4 219
  132.0929 1302.1 21
  133.101 6661.2 111
  141.0697 12912.8 217
  142.0775 14029 235
  143.0853 59424.3 999
  144.057 2089 35
  144.0932 9223.4 155
  145.0646 3331.2 56
  145.101 32312.2 543
  152.0618 3047.7 51
  153.0697 32255.8 542
  154.0774 1751.4 29
  155.0854 11716.4 196
  156.0931 5015.6 84
  157.0646 6034.1 101
  157.101 6211.4 104
  158.0724 10673.5 179
  158.1087 5365.5 90
  159.0802 27499.7 462
  165.0697 1197.8 20
  167.0852 13475 226
  168.0932 11362 191
  171.0802 37643.7 632
  172.088 5064.3 85
  173.0958 37800.5 635
  183.1166 1290.9 21
  185.0956 5505.7 92
  186.1037 9110 153
  201.1281 1734.5 29
//