ACCESSION: MSBNK-MSSJ-MSJ02214
RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Tralkoxydim
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₀H₂₇NO₃
CH$EXACT_MASS: 329.19909
CH$SMILES: CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3
CH$LINK: CAS 87820-88-0
CH$LINK: CHEMSPIDER 17215911
CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135474890

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.25, 11.54 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9500000000-c8e9a1021f02015110d3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0179 38 [C2H4O-H]+ 43.017841 0(1.37) O=CC True
  67.0181 117 [C3H4O2-5H]+ 66.98146 0.037(546.72) O=CC=CO True
  72.0445 382 [C3H7NO-H]+ 72.044391 0(1.51) N(OC)=CC True
  82.0656 127 [C3H5NO2-5H]+ 81.992354 0.073(892.52) ON=CC=CO True
  94.0657 129 [C4H7NO2-7H]+ 93.992352 0.073(779.75) OC=CC=NOC True
  96.0444 999 [C4H7NO2-5H]+ 96.008002 0.036(378.97) OC=CC=NOC True
  98.0602 684 [C4H7NO2-3H]+ 98.023652 0.037(372.71) OC=CC=NOC True
  105.0701 123 [C8H10-H]+ 105.069873 0(2.16) C=1C=C(C=C(C1)C)C True
  110.0604 170 [C5H9NO2-5H]+ 110.023658 0.037(333.84) OC=CC(=NOC)C True
  122.0602 175 [C5H7NO3-7H]+ 121.987263 0.073(597.55) O=CC(=CO)C=NOC True
  133.1014 214 [C10H14-H]+ 133.101169 0(1.73) C=1C(=CC(=C(C1C)C)C)C True
  135.0441 72 [C10H14+H]+ 135.116819 0.073(538.49) C=1C(=CC(=C(C1C)C)C)C True
  138.0551 564 [C6H9NO3-5H]+ 138.018569 0.037(264.61) O=CC(=CO)C(=NOC)C True
  145.1016 106 [C11H16-3H]+ 145.101175 0(2.93) C=1C(=CC(=C(C1C)CC)C)C True
  152.0708 155 [C7H11NO3-5H]+ 152.034225 0.037(240.52) O=CC(=CO)C(=NOC)CC True
  207.1167 96 [C13H18O2+H]+ 207.137953 0.021(102.61) O=CCC(C1=CC=C(C=C1C)C)CCO True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.0179 3.8381 38
  67.0181 11.7391 117
  68.0499 8.2277 82
  72.0445 38.2457 382
  82.0656 12.7133 127
  94.0657 12.8722 129
  96.0444 100 999
  98.0602 68.4195 684
  105.0701 12.2807 123
  110.0604 17.0447 170
  122.0602 17.5147 175
  133.1014 21.4539 214
  135.0441 7.2162 72
  136.0763 6.8734 69
  138.0551 56.4488 564
  145.1016 10.5736 106
  152.0708 15.5073 155
  207.1167 9.6489 96
//