ACCESSION: MSBNK-EPA-ENTACT_AGILENT002250
RECORD_TITLE: Ro 23-7637; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Ro 23-7637
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₀N₂O
CH$EXACT_MASS: 480.3140639131
CH$SMILES: O=C(CCCCCCCCC1C=CC=NC=1)N1CCC(CC1)C=C(C1C=CC=CC=1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C33H40N2O/c36-33(20-12-4-2-1-3-7-14-29-15-13-23-34-27-29)35-24-21-28(22-25-35)26-32(30-16-8-5-9-17-30)31-18-10-6-11-19-31/h5-6,8-11,13,15-19,23,26-28H,1-4,7,12,14,20-22,24-25H2
CH$LINK: CAS 107071-66-9
CH$LINK: INCHIKEY NHKWRRHZTGQJMT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:129491

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 481.3213403648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-02t9-2290000000-9ad2e11a4cd0fc7a6b06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.054227 1.269636 12
  56.049476 17.951952 179
  82.065126 5.067755 50
  84.080776 21.016791 209
  91.054227 2.36015 23
  92.049476 8.571031 85
  93.057301 1.026678 10
  106.065126 3.014371 30
  117.069877 1.107165 11
  134.096426 1.134969 11
  143.085527 1.031709 10
  167.085527 25.430709 254
  190.159026 13.92066 139
  218.153941 80.655557 805
  218.202902 4.19699 41
  264.174676 99.999999 999
  264.232191 5.757655 57
  264.256 3.233708 32
  264.281153 1.235306 12
  481.32134 3.482875 34
//