MassBank Record: MSBNK-NaToxAq-NA001906
ACCESSION: MSBNK-NaToxAq-NA001906
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 10.404 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$SPLASH: splash10-05dl-0900000000-ee9359c1f0550d8ebe77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.41
105.0697 C8H9+ 1 105.0699 -1.45
115.0541 C9H7+ 1 115.0542 -1.01
128.0619 C10H8+ 1 128.0621 -1.29
129.0696 C10H9+ 1 129.0699 -2.24
130.0775 C10H10+ 1 130.0777 -1.3
143.0853 C11H11+ 1 143.0855 -1.64
145.1011 C11H13+ 1 145.1012 -0.78
153.0696 C12H9+ 1 153.0699 -1.67
159.0802 C11H11O+ 1 159.0804 -1.44
171.0803 C12H11O+ 1 171.0804 -1.03
173.0959 C12H13O+ 1 173.0961 -0.92
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
91.0541 4744.7 466
105.0697 5376.8 529
115.0541 2181.3 214
128.0619 6006.3 590
129.0696 9879.1 971
130.0775 4345.6 427
143.0853 10153.9 999
145.1011 4907.6 482
153.0696 5301.8 521
159.0802 4981.1 490
171.0803 7181.6 706
173.0959 7170.2 705
//