ACCESSION: MSBNK-EPA-ENTACT_AGILENT001085
RECORD_TITLE: Methyl citronellate; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-00p0-8900000000-84a80b9fd49cc84b0cc2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.102274 4.422126 44
  43.018938 10.239686 102
  55.018938 15.324022 153
  56.026763 7.348169 73
  57.034588 32.948453 329
  59.013853 5.458051 54
  60.021678 1.464228 14
  61.008374 1.434078 14
  62.016199 1.789493 17
  66.011113 2.182021 21
  68.998203 50.691578 506
  69.034588 8.28264 82
  73.008374 2.086985 20
  75.024024 5.44953 54
  79.990378 2.003273 20
  83.013853 9.923384 99
  83.050238 9.672378 96
  85.008374 55.877747 558
  85.029503 20.829552 208
  90.011113 10.092685 100
  92.026763 6.669539 66
  94.006028 3.794861 37
  95.050238 9.973003 99
  97.029503 3.930271 39
  99.081539 4.348852 43
  101.039674 1.160717 11
  111.045153 13.1387 131
  111.081539 3.916844 39
  113.003288 1.531264 15
  113.060803 7.15741 71
  118.006028 3.147425 31
  119.013853 2.662978 26
  120.021678 4.753718 47
  122.037328 5.226769 52
  123.024024 16.775265 167
  123.045153 2.442753 24
  125.003288 9.342197 93
  127.112839 100.000005 999
  127.149224 1.707549 17
  128.026763 22.811664 227
  128.063149 2.690865 26
  132.021678 11.110382 110
  134.073714 2.578134 25
  135.024024 10.648519 106
  137.097189 2.768916 27
  138.011113 2.039578 20
  142.042413 7.459102 74
  147.081539 1.500971 14
  152.998203 9.052865 90
  156.021678 1.026847 10
  159.081539 2.171077 21
  165.092103 3.034562 30
  169.123403 30.435231 304
  181.123403 14.913213 148
  183.139053 9.190953 91
//