MassBank Record: MSBNK-Univ_Connecticut-CO000185
ACCESSION: MSBNK-Univ_Connecticut-CO000185
RECORD_TITLE: Etamiphylline; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Etamiphylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H21N5O2
CH$EXACT_MASS: 279.16952
CH$SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
CH$IUPAC: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
CH$LINK: PUBCHEM
CID:28329
CH$LINK: INCHIKEY
AWKLBIOQCIORSB-UHFFFAOYSA-N
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 280.17746
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006w-9800000000-4ad19ac0e37755d836cd
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0376 104.948 10
54.0332 1224.449 122
55.0377 107.985 11
56.0491 387.39 39
57.0458 122.861 12
58.0645 1338.523 134
65.0373 134.978 13
66.0324 1068.907 107
67.0321 2159.704 216
68.048 3531.679 353
69.0442 3289.656 329
70.0639 176.815 18
72.0802 1809.773 181
78.0342 974.873 97
79.0299 616.464 62
80.049 1788.192 179
81.0452 2802.528 280
82.0305 480.808 48
82.06 532.295 53
83.0606 923.848 92
86.0968 3980.268 398
92.0429 723.909 72
93.0452 3200.247 320
94.0461 4495.144 449
95.0179 155.85 16
95.0605 10000 999
96.0517 1026.052 103
100.1125 985.972 98
105.0448 740.096 74
106.0408 1080.16 108
107.0602 2452.598 245
108.0502 3047.634 304
109.076 1055.958 105
110.0715 1080.16 108
111.0197 269.462 27
111.0568 208.417 21
118.043 141.39 14
119.0537 902.574 90
120.0561 8204.101 820
121.0592 2710.035 271
122.0669 4385.694 438
123.0563 1726.53 172
124.0527 148.852 15
132.0565 358.101 36
133.0606 213.658 21
134.0721 3671.959 367
135.0517 589.487 59
136.087 895.946 90
137.0815 391.244 39
146.0726 265.146 26
147.0672 4132.881 413
148.0741 1704.948 170
149.0594 145.075 14
150.0661 557.731 56
152.0454 669.955 67
163.0977 417.45 42
175.062 132.912 13
181.0707 102.651 10
192.0648 293.664 29
207.089 485.432 48
//