ACCESSION: MSBNK-MSSJ-MSJ02327
RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [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$NAME: Tridemorph
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.9 min and 18.5 min
AC$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$SPLASH: splash10-0006-9000000000-77ab96f961c1fb52f22b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  33.034 132 [CH4O+H]+ 33.033491 0.001(15.41) OC True
  39.0233 259 [C3H8-5H]+ 39.022927 0(9.5) CCCC True
  41.0389 999 [C3H8-3H]+ 41.038575 0(7.91) CCC True
  43.0546 897 [C3H8-H]+ 43.054226 0(8.7) CCC True
  57.0707 454 [C4H10-H]+ 57.06988 0(14.4) CCCC True
  70.0659 113 [C4H11N-3H]+ 70.065126 0.001(11.05) N(C)CCC True
  98.0968 218 [C6H15N-3H]+ 98.096422 0(3.86) N(C)(CC)CCC True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  33.034 13.2265 132
  39.0233 25.903 259
  41.0389 100 999
  43.0546 89.7531 897
  57.0707 45.4282 454
  70.0659 11.3057 113
  98.0968 21.8128 218
//