ACCESSION: MSBNK-Athens_Univ-AU245201
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2452

CH$NAME: 4-Methylbenzylidene camphor
CH$NAME: 1,7,7-Trimethyl-3-(4-methylbenzylidene)bicyclo[2.2.1]heptan-2-one
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: 254.1670653
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

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.670 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 255.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0090000000-c9125888755ac90b3080
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.1 C12H13+ 1 157.1012 -7.78
  171.1155 C13H15+ 1 171.1168 -7.73
  183.1156 C14H15+ 1 183.1168 -6.62
  185.0946 C13H13O+ 1 185.0961 -7.84
  197.1309 C15H17+ 1 197.1325 -7.79
  199.1107 C14H15O+ 1 199.1117 -5.07
  212.1181 C15H16O+ 1 212.1196 -7.12
  213.126 C15H17O+ 1 213.1274 -6.31
  237.1629 C18H21+ 1 237.1638 -3.61
  255.1742 C18H23O+ 1 255.1743 -0.59
  256.1773 C17[13]CH23O+ 1 256.1782 -3.69
  257.1801 C16[13]C2H23O+ 1 257.1816 -5.7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  157.1 23120 11
  171.1155 16492 8
  183.1156 11508 5
  185.0946 11872 5
  197.1309 11236 5
  199.1107 15948 7
  212.1181 14764 7
  213.126 25460 12
  237.1629 56312 27
  255.1742 2058864 999
  256.1773 276312 134
  257.1801 22528 10
//