MassBank Record: MSBNK-EPA-ENTACT_AGILENT001645
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001645
RECORD_TITLE: Ricinine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Ricinine
CH$NAME: DTXSID50200412
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8N2O2
CH$EXACT_MASS: 164.0585775146
CH$SMILES: COC1C=CN(C)C(=O)C=1C#N
CH$IUPAC: InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
CH$LINK: CAS
524-40-3
CH$LINK: INCHIKEY
PETSAYFQSGAEQY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:10666
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$FOCUSED_ION: PRECURSOR_M/Z 165.0658539663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-000x-9000000000-a80697d16aac3db02320
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
39.022927 8.258631 82
40.030752 1.625095 16
41.026001 7.439906 74
41.038577 4.605012 46
42.033826 100.000002 999
43.017841 2.666117 26
51.022927 6.039575 60
52.018175 2.303638 23
52.030752 1.242552 12
53.002191 5.537333 55
53.026001 1.142208 11
53.038577 8.412872 84
54.033826 19.555756 195
55.017841 21.261472 212
55.041651 10.787603 107
56.049476 6.274433 62
58.02874 3.020474 30
58.065126 1.029951 10
64.018175 7.19236 71
65.026001 1.656624 16
65.038577 4.463966 44
65.99744 1.296258 12
66.033826 5.624956 56
67.005265 4.594491 45
67.041651 24.194542 241
68.01309 2.336603 23
68.049476 10.099599 100
69.033491 1.618995 16
70.065126 2.318116 23
76.018175 1.861561 18
77.026001 2.142748 21
78.033826 7.948665 79
79.029075 1.060089 10
79.041651 1.419003 14
80.01309 2.768927 27
80.049476 5.160591 51
81.020915 1.495979 14
82.02874 77.165031 770
82.065126 2.951327 29
83.012756 4.394427 43
83.036565 2.253897 22
84.04439 43.669384 436
90.021249 2.597002 25
92.0369 1.077965 10
92.049476 1.865723 18
93.020915 1.626539 16
93.044725 42.967428 429
93.992355 1.73772 17
94.02874 3.258932 32
94.05255 3.264494 32
95.036565 2.579067 25
103.029075 1.484113 14
105.044725 9.64308 96
108.04439 4.602806 45
109.052215 1.574816 15
110.06004 2.267643 22
121.039639 3.419979 34
122.047464 2.744614 27
//