MassBank Record: MSBNK-EPA-ENTACT_AGILENT000059
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000059
RECORD_TITLE: SR58611; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: SR58611
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H26ClNO4
CH$EXACT_MASS: 403.155036036
CH$SMILES: CCOC(=O)COC1C=CC2CCC(CC=2C=1)NCC(O)C1C=CC=C(Cl)C=1
CH$IUPAC: InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3
CH$LINK: CAS
929601-09-2
CH$LINK: INCHIKEY
RDJQCOBTKKAQAH-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:21935081
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1623124877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0f89-0292300000-baa5c1f396c249f3d962
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
131.085527 2.330782 23
154.041803 14.564612 145
157.064791 1.230705 12
159.080441 14.891611 148
172.051881 1.215796 12
205.085921 1.672355 16
233.117221 100.000003 999
233.174736 3.60158 35
233.198545 1.779474 17
386.151748 34.84768 348
404.162312 38.506621 384
//
system version 2.2.8-SNAPSHOT