ACCESSION: MSBNK-MSSJ-MSJ02211
RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-001i-0059000000-05c60f2c442a63e9803a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  122.061 6 [C6H11NO2-7H]+ 122.023656 0.037(305.95) OC(=CC(=NOC)C)C True
  138.0556 26 [C7H13NO2-5H]+ 138.054961 0.001(4.63) OC(=CC(=NOC)CC)C True
  140.0715 13 [C7H13NO2-3H]+ 140.070611 0.001(6.34) OC=CC(=NOCC)CC True
  164.0714 12 [C8H13NO3-7H]+ 164.034215 0.037(226.64) O=C(C(=C(O)C)C(=NOC)C)C True
  166.0876 8 [C8H13NO3-5H]+ 166.049865 0.038(227.2) O=C(C(=CO)C(=NOC)CC)C True
  267.1625 10 [C17H25NO2-8H]+ 267.125389 0.037(138.91) OC(=CC(=NOC)C)CC(C=1C(=CC(=CC1C)C)C)C False
  284.1634 450 [C17H21NO3-3H]+ 284.128106 0.035(124.2) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True
  330.2042 999 [C20H27NO3+H]+ 330.206373 0.002(6.58) O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  122.061 0.5844 6
  138.0556 2.6356 26
  140.0715 1.2912 13
  164.0714 1.2487 12
  166.0876 0.8194 8
  267.1625 1.036 10
  284.1634 45.0128 450
  285.169 12.5577 125
  286.1802 9.4917 95
  330.2042 100 999
  330.2429 1.413 14
  331.2096 19.8533 198
//