ACCESSION: MSBNK-MSSJ-MSJ02212
RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-001r-0690000000-d83be2c45122806e91a1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  96.0451 85 [C4H7NO2-5H]+ 96.008002 0.037(386.25) OC=CC=NOC True
  98.0607 58 [C4H7NO2-3H]+ 98.023652 0.037(377.8) OC=CC=NOC True
  110.0609 47 [C5H9NO2-5H]+ 110.023658 0.037(338.38) OC=CC=NOCC True
  113.0846 26 [C6H8O2+H]+ 113.059706 0.025(220.14) O=C1C=C(O)CCC1 True
  122.0607 108 [C6H11NO2-7H]+ 122.023656 0.037(303.49) OC(=CC(=NOC)C)C True
  133.1021 29 [C10H14-H]+ 133.101169 0.001(6.99) C=1C(=CC(=C(C1C)C)C)C True
  136.0767 57 [C6H9NO3-7H]+ 136.002919 0.074(542.2) O=C(C(=CO)C=NOC)C True
  138.0548 495 [C7H13NO2-5H]+ 138.054961 0(1.17) OC(=CC(=NOC)CC)C True
  152.0714 50 [C7H11NO3-5H]+ 152.034225 0.037(244.46) O=CC(=CO)C(=NOC)CC True
  164.0711 140 [C8H13NO3-7H]+ 164.034215 0.037(224.81) O=C(C(=C(O)C)C(=NOC)C)C True
  166.087 45 [C8H13NO3-5H]+ 166.049865 0.037(223.59) O=C(C(=CO)C(=NOC)CC)C True
  267.1621 149 [C17H25NO2-8H]+ 267.125389 0.037(137.41) OC(=CC(=NOC)C)CC(C=1C(=CC(=CC1C)C)C)C False
  284.1634 999 [C17H21NO3-3H]+ 284.128106 0.035(124.2) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True
  330.2067 98 [C20H27NO3+H]+ 330.206373 0(0.99) O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  96.0451 8.5087 85
  98.0607 5.7889 58
  110.0609 4.7038 47
  113.0846 2.5792 26
  122.0607 10.7956 108
  133.1021 2.8866 29
  136.0767 5.6596 57
  138.0548 49.5667 495
  140.0713 13.3707 134
  152.0714 4.9965 50
  164.0711 14.0364 140
  166.087 4.465 45
  267.1621 14.9318 149
  284.1634 100 999
  285.1691 28.3526 283
  286.1803 9.6794 97
  330.2067 9.8072 98
//