MassBank Record: MSBNK-EPA-ENTACT_AGILENT002194
ACCESSION: MSBNK-EPA-ENTACT_AGILENT002194
RECORD_TITLE: PharmaGSID_47333; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: PharmaGSID_47333
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30N4O2
CH$EXACT_MASS: 382.2368762312
CH$SMILES: CC1N=CC(=CN=1)C(CC(O)=O)CCCCCCC1C=CC2CCCNC=2N=1
CH$IUPAC: InChI=1S/C22H30N4O2/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)
CH$LINK: INCHIKEY
NJDBZBVQIMZWPP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9951932
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 381.2295997795
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0006-9201000000-0847754f15e6808cf9b1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
93.045822 99.999999 999
93.079527 1.517322 15
107.061472 3.200032 31
117.045822 1.650632 16
119.061472 3.305356 33
121.077122 9.359372 93
133.077122 1.108614 11
134.084947 1.036243 10
145.077122 1.800034 17
147.092772 6.621526 66
157.077122 1.050154 10
159.092772 1.13428 11
333.20847 4.92505 49
335.22412 5.936448 59
337.239771 4.543321 45
//