ACCESSION: MSBNK-NaToxAq-NA001673
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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$SPLASH: splash10-0a4l-0900000000-2c79d6e2a84928dcd21d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.87
91.054 C7H7+ 1 91.0542 -2.62
105.0697 C8H9+ 1 105.0699 -1.91
115.0538 C9H7+ 1 115.0542 -3.95
117.0696 C9H9+ 1 117.0699 -2.33
119.0853 C9H11+ 1 119.0855 -2.16
128.0617 C10H8+ 1 128.0621 -2.38
129.0696 C10H9+ 1 129.0699 -2.37
130.0774 C10H10+ 1 130.0777 -2
131.0854 C10H11+ 1 131.0855 -1.29
133.1006 C10H13+ 1 133.1012 -4.02
141.0696 C11H9+ 1 141.0699 -2.11
142.0774 C11H10+ 1 142.0777 -2.21
143.0852 C11H11+ 1 143.0855 -2.31
144.0929 C11H12+ 1 144.0934 -3.03
145.1007 C11H13+ 1 145.1012 -3.42
153.0696 C12H9+ 1 153.0699 -1.71
154.0775 C12H10+ 1 154.0777 -1.31
155.0852 C12H11+ 1 155.0855 -1.91
156.093 C12H12+ 1 156.0934 -2.09
157.1008 C12H13+ 1 157.1012 -2.18
158.109 C12H14+ 1 158.109 0.05
165.0698 C13H9+ 1 165.0699 -0.24
167.085 C13H11+ 1 167.0855 -3.17
168.0936 C13H12+ 1 168.0934 1.29
169.1008 C13H13+ 1 169.1012 -1.96
170.1087 C13H14+ 1 170.109 -1.95
171.0802 C12H11O+ 1 171.0804 -1.17
183.0802 C13H11O+ 1 183.0804 -1.53
184.0887 C13H12O+ 1 184.0883 2.46
185.0958 C13H13O+ 1 185.0961 -1.6
185.1324 C14H17+ 1 185.1325 -0.25
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
79.0541 2380.5 20
91.054 5134.4 45
105.0697 7498.1 65
115.0538 3360.9 29
117.0696 1619.9 14
119.0853 7474.5 65
128.0617 14867.1 130
129.0696 18711.4 164
130.0774 2792.3 24
131.0854 2898.5 25
133.1006 7344.3 64
141.0696 32517.7 285
142.0774 51493.8 452
143.0852 17347.2 152
144.0929 5760.7 50
145.1007 4534.8 39
153.0696 5759.3 50
154.0775 3835 33
155.0852 113764.8 999
156.093 22282.8 195
157.1008 29797.1 261
158.109 1264.6 11
165.0698 2292.6 20
167.085 1105.5 9
168.0936 2019.1 17
169.1008 10945.1 96
170.1087 57850.9 508
171.0802 2069.6 18
183.0802 4171.3 36
184.0887 1380.2 12
185.0958 6134.9 53
185.1324 3863.8 33
//
