DOPA; LC-ESI-ITFT; MS; NEG

Computational Annotation of MS Peaks (CAMP)

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Processed databases
Atom-Mass pairs

Submission id: KNA00684

Outputs for DOPA; LC-ESI-ITFT; MS; NEG

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00684
Synonyms: 3,4-Dihydroxy-L-phenylalanine, L-Dopa, 3-Hydroxy-L-tyrosine, L-beta-(3,4-Dihydroxyphenyl)alanine, Levodopa, Dihydroxy-L-phenylalanine, DOPA
Total mass: 197.1875
Formula: H11 C9 O4 N1

Experimental information

MS type: MS
Instrument: LTQ Orbitrap XL, Thermo Scientfic
Instrument type: LC-ESI-ITFT
Ionization: ESI
Ionization mode: NEGATIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks: 211.000984,218.043122,232.037829,242.06665,254.946176,259.056766,272.95063,278.054598,288.08348,290.96689,294.029023,305.073594,320.064942,328.035671,330.082525,346.05563,377.084128,391.114262,393.143187,404.999755,407.999044,415.111254,426.007936,439.13329,441.151767,446.041165,455.056632,489.941511,503.117651,518.894282,522.497157,529.947752,539.400254,542.039453,558.064941,562.036325,572.079861,592.96446,601.078015,636.216319,644.117407,661.803088,664.105718,674.075159,682.232765,702.010998,737.123615,760.637697,781.042549,783.647133,791.0433,794.213762,797.126871,859.048716,861.179023,879.30303,882.177086,905.186211,925.320123,932.632736,957.707954,980.713982,993.658441,1003.723434,1027.228734,1056.242969,1059.245681,1079.253298,1082.11931,1092.189631,1102.255975,1110.159362,1115.194111,1125.766433,1148.270826,1150.287753,1177.784871,1190.727706,1201.292841,1204.169223,1213.730944,1223.803247,1253.307369,1265.98529,1299.32624,1325.217625,1328.221387,1335.780236,1345.350181,1391.35977,1434.305492,
Replicated queried mass peaks: 108.021876, 109.027907, 109.029627, 109.031563, 109.040813, 122.033553, 122.03559, 122.037628, 122.03992, 123.040697, 123.04508, 133.011978, 133.014296, 133.016905, 134.017545, 134.037186, 134.047155, 134.060937, 135.039302, 135.039895, 135.04286, 135.045232, 135.047604, 135.050273, 136.048501, 152.046464, 152.071616, 176.935622, 180.03819, 196.026446, 196.028002, 196.037854, 196.04304, 196.047708, 196.052375, 196.057043, 196.061192, 196.065342, 196.07001, 196.07416, 196.078309, 196.083497, 196.085572, 196.09491, 196.096985, 196.108918, 196.204423, 197.058229, 197.060319, 197.0645, 197.069204, 198.067103, 234.03463, 242.071631, 242.078035, 242.082305, 242.083728, 243.061605, 243.080936, 272.957446, 272.964262, 273.960461, 279.038305, 289.086572, 294.038549, 306.049428, 321.075595, 328.044651, 328.054754, 329.048253, 347.058776, 392.994482, 393.093119, 393.104899, 393.118152, 393.129933, 393.154969, 393.168225, 393.265454, 394.121442, 394.124398, 394.133268, 394.146573, 395.135997, 408.011501, 408.025515, 409.014549, 426.021226, 426.036179, 427.024762, 439.147199, 439.161109, 440.131198, 440.150389, 441.134262, 447.050225, 504.941269, 531.169148, 539.836016, 539.885783, 539.895263, 539.904744, 539.914224, 539.937927, 539.947409, 539.956891, 539.971114, 539.978226, 539.99245, 540.013787, 540.035126, 540.054094, 540.075435, 540.094406, 540.113378, 540.132351, 540.146581, 540.151324, 540.156068, 540.165555, 540.175043, 540.189275, 540.198763, 540.208251, 540.21774, 540.227229, 540.246208, 540.272305, 540.30315, 540.554753, 540.709124, 540.996669, 541.015688, 541.037086, 541.056107, 541.077508, 541.096531, 541.117934, 542.058527, 542.079987, 543.061345, 559.067567, 564.012626, 593.972375, 601.579481, 601.981106, 602.078783, 661.989689, 662.018652, 662.047616, 662.076582, 662.102332, 662.128082, 662.157054, 662.169931, 662.182808, 662.398557, 662.604744, 663.078695, 663.104503, 663.133539, 663.162576, 663.608057, 665.109202, 683.237139, 738.126614, 761.137331, 761.64143, 762.142054, 784.128127, 784.148869, 784.651088, 796.124348, 859.09153, 859.129589, 859.172409, 859.210474, 859.253301, 859.672214, 860.134326, 860.172455, 860.215353, 862.177792, 881.153258, 882.682237, 883.177905, 905.222229, 905.690658, 906.190373, 907.196207, 981.213187, 994.161642, 994.659297, 1004.228288, 1027.732752, 1057.242453, 1058.243356, 1079.749167, 1080.252087, 1081.117931, 1092.694444, 1093.192778, 1102.753946, 1103.259179, 1104.263753, 1115.700877, 1149.278626, 1203.159344, 1205.164564, 1214.234399, 1224.296796, 1254.313907, 1300.335578, 1326.220787, 1327.215954, 1346.348294, 1347.198031, 1347.347518,
Processing time: 0:00:01.911494

Results for the quried mass "179.035118"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C9O3N1	0.137	9	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,N10,O12,O13,O14
C9O3N1	0.137	9	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,N10,O11,O13,O14
C9O3N1	0.137	9	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,N10,O11,O12,O14
C9O3N1	0.137	9	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,N10,O11,O12,O13
C8O4N1	0.094	5	0	C2,C3,C4,C5,C6,C7,C8,C9,N10,O11,O12,O13,O14
C8O4N1	0.094	5	0	C1,C3,C4,C5,C6,C7,C8,C9,N10,O11,O12,O13,O14
C8O4N1	0.094	5	0	C1,C2,C3,C5,C6,C7,C8,C9,N10,O11,O12,O13,O14
C9O4	0.114	7	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,O11,O12,O13,O14