ACCESSION: MSBNK-UFZ-WANA029003B085PH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 4-Methylbenzylidene camphor
CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O
CH$EXACT_MASS: 254.167065324
CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1
CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3
CH$LINK: CAS
36861-47-9
CH$LINK: PUBCHEM
CID:37563
CH$LINK: INCHIKEY
HEOCBCNFKCOKBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21230038
CH$LINK: COMPTOX
DTXSID8047896
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.561 min
MS$FOCUSED_ION: BASE_PEAK 255.1746
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20801692
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4i-0190000000-2c8bc86572f04a6787b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
85.0647 C5H9O+ 1 85.0648 -0.97
95.0855 C7H11+ 1 95.0855 -0.51
97.0645 C6H9O+ 1 97.0648 -2.59
99.0803 C6H11O+ 1 99.0804 -1.91
105.0695 C8H9+ 1 105.0699 -3.13
109.101 C8H13+ 1 109.1012 -1.54
111.0802 C7H11O+ 1 111.0804 -2.19
119.049 C8H7O+ 1 119.0491 -0.94
119.0856 C9H11+ 1 119.0855 0.34
131.0853 C10H11+ 1 131.0855 -1.84
143.0853 C11H11+ 1 143.0855 -1.48
145.101 C11H13+ 1 145.1012 -0.96
147.1162 C11H15+ 1 147.1168 -4.09
157.1008 C12H13+ 1 157.1012 -2.26
159.1164 C12H15+ 1 159.1168 -2.71
163.1114 C11H15O+ 1 163.1117 -2.31
169.1004 C13H13+ 1 169.1012 -4.4
171.0798 C12H11O+ 1 171.0804 -3.47
171.1165 C13H15+ 1 171.1168 -2.09
173.0954 C12H13O+ 1 173.0961 -3.85
183.1163 C14H15+ 1 183.1168 -2.97
185.0957 C13H13O+ 1 185.0961 -1.88
195.1165 C15H15+ 1 195.1168 -1.6
197.1321 C15H17+ 1 197.1325 -2.03
199.1113 C14H15O+ 1 199.1117 -2.26
209.1323 C16H17+ 1 209.1325 -1.05
211.1116 C15H15O+ 1 211.1117 -0.76
211.1478 C16H19+ 1 211.1481 -1.52
212.1193 C15H16O+ 1 212.1196 -1.17
213.1269 C15H17O+ 1 213.1274 -2.52
213.1633 C16H21+ 1 213.1638 -2.42
227.1792 C17H23+ 1 227.1794 -1.07
237.1633 C18H21+ 1 237.1638 -1.95
255.1738 C18H23O+ 1 255.1743 -2.17
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
85.0647 3018.4 1
95.0855 3614.5 2
97.0645 21267.2 11
99.0803 3439.2 1
105.0695 9217.9 5
109.101 6686.3 3
111.0802 32785.9 18
119.049 2907.8 1
119.0856 3148.9 1
131.0853 7573.4 4
143.0853 5813.2 3
145.101 5056.7 2
147.1162 2931.7 1
157.1008 34611 19
159.1164 5821.9 3
163.1114 4688.3 2
169.1004 2966.9 1
171.0798 8105.2 4
171.1165 17957.2 10
173.0954 6889.3 3
183.1163 13750.5 7
185.0957 16445.3 9
195.1165 8060 4
197.1321 17000.7 9
199.1113 14579.3 8
209.1323 4103.1 2
211.1116 2285.3 1
211.1478 9691.7 5
212.1193 14950.1 8
213.1269 24295.9 13
213.1633 9714.3 5
227.1792 14446.5 8
237.1633 70617.3 39
255.1738 1776871.5 999
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