ACCESSION: MSBNK-EPA-ENTACT_AGILENT001084
RECORD_TITLE: Methyl citronellate; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Methyl citronellate
CH$NAME: DTXSID0047408
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₀O₂
CH$EXACT_MASS: 184.1463298826
CH$SMILES: CC(C)=CCCC(C)CC(=O)OC
CH$IUPAC: InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
CH$LINK: CAS 2270-60-2
CH$LINK: INCHIKEY ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:61290

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 183.1390534309
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-05r0-9600000000-dd2cd684103d8a9e1495
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.024024 10.659552 106
  43.018938 12.604721 125
  54.047499 1.309873 13
  56.998203 11.253695 112
  57.034588 58.655558 585
  58.006028 1.043487 10
  59.013853 3.388147 33
  62.016199 1.043892 10
  65.003288 62.568047 625
  65.039674 16.020926 160
  65.060803 2.36224 23
  66.011113 16.007834 159
  68.998203 50.561105 505
  69.034588 3.827204 38
  70.042413 2.163461 21
  71.013853 27.278651 272
  71.050238 1.660275 16
  75.024024 19.582479 195
  75.045153 6.535442 65
  79.990378 1.138184 11
  80.084278 1.46175 14
  83.013853 8.053216 80
  85.008374 5.836298 58
  85.029503 22.320153 222
  90.011113 1.774744 17
  96.000549 6.888212 68
  97.029503 8.868534 88
  109.065888 3.854347 38
  111.024024 1.075092 10
  116.998203 1.937936 19
  118.006028 4.586797 45
  119.013853 4.166789 41
  121.029503 18.807267 187
  123.081539 8.327818 83
  125.003288 4.470266 44
  127.055324 1.879674 18
  127.112839 99.999995 999
  128.120664 30.745459 307
  133.029503 7.651271 76
  144.021678 1.305422 13
  152.998203 5.875112 58
  153.034588 12.394828 123
  155.013853 19.550631 195
  155.107753 6.040968 60
  163.990378 5.505226 54
  165.092103 8.039331 80
  169.029503 7.743018 77
  169.123403 9.323728 93
//