ACCESSION: MSBNK-MSSJ-MSJ02324
RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 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$NAME: Tridemorph
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₃₉NO
CH$EXACT_MASS: 297.30316
CH$SMILES: CCCCCCCCCCCCCN1CC(C)OC(C)C1
CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3
CH$LINK: CAS 24602-86-6
CH$LINK: CHEMSPIDER 30142
CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:32518

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.9 min and 18.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-1190000000-0113c42508ceebdec63b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.039 4 [C3H8-3H]+ 41.038575 0(10.34) CCC True
  43.0545 12 [C3H8-H]+ 43.054226 0(6.37) CCC True
  57.0702 29 [C4H10-H]+ 57.06988 0(5.6) CCCC True
  71.0861 17 [C4H10O-3H]+ 71.049142 0.037(519.9) O(CC)CC True
  85.1015 12 [C6H14-H]+ 85.10118 0(3.7) CCCCCC True
  98.097 51 [C6H15N-3H]+ 98.096422 0.001(5.9) N(C)(CC)CCC True
  102.0923 6 [C5H13NO-H]+ 102.091343 0.001(9.38) OC(C)CNCC True
  112.1126 8 [C7H17N-3H]+ 112.11207 0(4.7) NCCCCCCC True
  116.1075 45 [C6H13NO+H]+ 116.106993 0.001(4.37) O1CCN(C)CC1C True
  130.1229 138 [C7H15NO+H]+ 130.122633 0(2.05) O1C(C)CN(C)CC1C True
  240.269 14 [C16H35N-H]+ 240.268573 0(1.78) N(CCC)CCCCCCCCCCCCC True
  280.3012 11 [C19H41N-3H]+ 280.29989 0.001(4.67) N(CCC)(CCC)CCCCCCCCCCCCC True
  298.3091 999 [C19H39NO+H]+ 298.310438 0.001(4.49) O1C(C)CN(CCCCCCCCCCCCC)CC1C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.039 0.4064 4
  43.0545 1.2071 12
  57.0702 2.8584 29
  71.0861 1.721 17
  85.1015 1.2283 12
  98.097 5.1304 51
  102.0923 0.6399 6
  112.1126 0.8263 8
  116.1075 4.4625 45
  130.1229 13.8066 138
  240.269 1.3657 14
  280.3012 1.0952 11
  298.3091 100 999
//