ACCESSION: MSBNK-MSSJ-MSJ02223
RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 328.19181
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ul3-5970000000-63f7ac0f8ea0b9218f0c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  40.0187 227 [CH3NO-5H]- 39.982889 0.036(894.86) ON=C True
  65.9979 496 [C3H7NO-7H]- 65.998538 0.001(9.67) N(OC)=CC True
  120.0088 238 [C6H11NO2-9H]- 120.009103 0(2.52) OC(=CC(=NOC)C)C True
  134.0242 594 [C6H9NO3-9H]- 133.988366 0.036(267.37) O=C(C(=CO)C=NOC)C True
  171.0812 371 [C12H16O-5H]- 171.081541 0(1.99) O=CCCC=1C(=CC(=CC1C)C)C True
  194.0971 204 [C10H17NO3-5H]- 194.082273 0.015(76.39) O=C(C(=C(O)C)C(=NOCC)CC)C True
  212.1079 321 [C14H19NO-5H]- 212.108091 0(0.9) N=CC=C(O)CCC=1C(=CC(=CC1C)C)C True
  254.1187 999 [C16H23NO2-7H]- 254.118655 0(0.18) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  40.0187 22.7513 227
  41.0027 22.609 226
  65.9979 49.6109 496
  120.0088 23.8361 238
  121.0162 8.8029 88
  134.0242 59.4766 594
  171.0812 37.0917 371
  194.0971 20.3803 204
  212.1079 32.1079 321
  254.1187 100 999
//