ACCESSION: MSBNK-NaToxAq-NA001413
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4l-0900000000-12f52eb9b3f1c08291e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.93
91.0539 C7H7+ 1 91.0542 -3.24
105.0696 C8H9+ 1 105.0699 -2.51
115.0541 C9H7+ 1 115.0542 -0.95
117.0694 C9H9+ 1 117.0699 -3.72
119.0853 C9H11+ 1 119.0855 -1.79
128.0618 C10H8+ 1 128.0621 -1.73
129.0696 C10H9+ 1 129.0699 -2.08
130.0776 C10H10+ 1 130.0777 -1.02
131.0852 C10H11+ 1 131.0855 -2.53
133.1009 C10H13+ 1 133.1012 -2.15
141.0696 C11H9+ 1 141.0699 -1.81
142.0774 C11H10+ 1 142.0777 -1.79
143.0852 C11H11+ 1 143.0855 -1.98
144.0931 C11H12+ 1 144.0934 -1.94
145.1009 C11H13+ 1 145.1012 -2
153.0694 C12H9+ 1 153.0699 -3.01
154.0772 C12H10+ 1 154.0777 -3.4
155.0853 C12H11+ 1 155.0855 -1.51
156.0931 C12H12+ 1 156.0934 -1.59
157.1009 C12H13+ 1 157.1012 -1.87
158.1083 C12H14+ 1 158.109 -4.44
159.0807 C11H11O+ 1 159.0804 1.42
159.1165 C12H15+ 1 159.1168 -1.99
165.0695 C13H9+ 1 165.0699 -2.45
168.0932 C13H12+ 1 168.0934 -0.64
169.0643 C12H9O+ 1 169.0648 -2.75
169.1009 C13H13+ 1 169.1012 -1.54
170.1088 C13H14+ 1 170.109 -1.45
171.0797 C12H11O+ 1 171.0804 -4.41
171.1165 C13H15+ 1 171.1168 -1.97
172.1241 C13H16+ 1 172.1247 -3.19
173.0968 C12H13O+ 1 173.0961 3.93
173.1333 C13H17+ 1 173.1325 4.67
183.0801 C13H11O+ 1 183.0804 -1.99
183.1163 C14H15+ 1 183.1168 -2.62
185.0956 C13H13O+ 1 185.0961 -2.57
185.1323 C14H17+ 1 185.1325 -1.05
198.1042 C14H14O+ 1 198.1039 1.49
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
79.0541 4011.3 27
91.0539 5306.8 36
105.0696 11398.6 78
115.0541 3879.4 26
117.0694 2128.9 14
119.0853 11801.6 81
128.0618 16611.2 114
129.0696 22754 156
130.0776 4208.3 28
131.0852 5844.1 40
133.1009 14140.1 97
141.0696 40997 282
142.0774 82869.2 570
143.0852 29892.6 205
144.0931 9035.4 62
145.1009 9753.6 67
153.0694 6183 42
154.0772 3752.1 25
155.0853 145170.4 999
156.0931 35377.3 243
157.1009 49685.8 341
158.1083 3763.1 25
159.0807 1810.5 12
159.1165 2772.8 19
165.0695 2471.2 17
168.0932 3899.7 26
169.0643 3379.9 23
169.1009 16865.6 116
170.1088 109660.2 754
171.0797 1900.8 13
171.1165 1352.3 9
172.1241 1858 12
173.0968 1469 10
173.1333 1548.2 10
183.0801 6359.3 43
183.1163 3032 20
185.0956 9317.9 64
185.1323 13327.6 91
198.1042 1573.9 10
//
