ACCESSION: MSBNK-MSSJ-MSJ02325
RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0002-9430000000-08d58b4ea45c2c3ece47
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  33.0336 40 [CH4O+H]+ 33.033491 0(3.3) OC True
  39.0235 33 [C3H8-5H]+ 39.022927 0(14.7) CCCC True
  41.0389 220 [C3H8-3H]+ 41.038575 0(7.91) CCC True
  43.0543 475 [C3H8-H]+ 43.054226 0(1.73) CCC True
  56.0497 30 [C3H9N-3H]+ 56.049474 0(4.03) N(C)CC True
  57.0701 579 [C4H10-H]+ 57.06988 0(3.9) CCCC True
  70.0654 67 [C4H11N-3H]+ 70.065126 0(3.91) N(C)CCC True
  71.0858 230 [C5H12-H]+ 71.08553 0(3.8) CCCCC True
  85.1017 92 [C6H14-H]+ 85.10118 0(6.1) CCCCCC True
  88.0761 46 [C4H11NO-H]+ 88.075687 0(4.69) OC(C)CNC True
  98.0968 831 [C6H15N-3H]+ 98.096422 0(3.86) N(C)(CC)CCC True
  102.0918 89 [C5H13NO-H]+ 102.091343 0(4.48) OC(C)CNCC True
  112.1126 79 [C7H17N-3H]+ 112.11207 0(4.7) NCCCCCCC True
  116.1077 262 [C6H13NO+H]+ 116.106993 0.001(6.09) O1CCN(C)CC1C True
  130.123 869 [C7H15NO+H]+ 130.122633 0(2.82) O1C(C)CN(C)CC1C True
  240.2698 85 [C16H35N-H]+ 240.268573 0.001(5.11) N(CCC)CCCCCCCCCCCCC True
  298.3108 999 [C19H39NO+H]+ 298.310438 0(1.21) O1C(C)CN(CCCCCCCCCCCCC)CC1C True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  33.0336 3.9855 40
  39.0235 3.3224 33
  41.0389 22.0711 220
  43.0543 47.5379 475
  56.0497 3.0494 30
  57.0701 57.9419 579
  58.0655 6.9128 69
  59.0494 6.8159 68
  70.0654 6.6919 67
  71.0858 23.0313 230
  72.0813 11.0744 111
  85.1017 9.1762 92
  88.0761 4.5807 46
  98.0968 83.1418 831
  102.0918 8.9282 89
  112.1126 7.8769 79
  116.1077 26.1881 262
  130.123 87.0304 869
  240.2698 8.4789 85
  298.3108 100 999
//