MassBank Record: MCH00018



 Adenosine 5'-triphosphate; LC-ESI-ITFT; MS; Neg 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MCH00018
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS; Neg
DATE: 2016.01.19 (2011.01.06, 2011.08.03)
AUTHORS: Yoshikuni KOsaka Medical Center for Maternal and Child Health, Tajiri MOsaka Medical Center for Maternal and Child Health, Wada YOsaka Medical Center for Maternal and Child Health, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00018.jpg

CH$NAME: Adenosine 5'-triphosphate CH$NAME: ATP CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H16N5O13P3 CH$EXACT_MASS: 506.99575 CH$SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@]([H])(O1)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)1 CH$IUPAC: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 56-65-5 CH$LINK: CHEBI 15422 CH$LINK: NIKKAJI j10.680A CH$LINK: INCHIKEY ZKHQWZAMYRWXGA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID6022559 CH$LINK: PUBCHEM CID:5957
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.361632 min
MS$FOCUSED_ION: BASE_PEAK 505.936584
PK$SPLASH: splash10-0a4i-0131190000-5f577fea16a064aa319a PK$ANNOTATION: m/z ion 505.94 [M-H]- PK$NUM_PEAK: 665 PK$PEAK: m/z int. rel.int. 63.930065 61.207306 2 67.627060 23.538544 1 68.763885 277.216766 10 72.732895 9.558402 1 74.926231 1770.140015 62 75.892387 79.143753 3 76.804977 1232.474854 44 77.722649 64.450310 2 78.867699 238.065994 8 79.881821 41.374046 1 80.830170 30.263794 1 82.871063 11.684938 1 85.964859 11.673246 1 86.861313 97.364937 3 88.995728 428.922333 15 90.075150 10.738764 1 91.600776 112.655746 4 93.092209 175.685730 6 95.356644 142.153839 5 96.825424 141.248230 5 98.012878 15.249310 1 98.856979 9.600752 1 101.059998 51.225632 2 101.834305 21.101601 1 105.697342 40.428368 1 106.888779 132.742111 5 107.886566 58.360195 2 108.924896 26.567211 1 112.922821 4547.205566 161 113.841873 136.656418 5 115.012360 195.844330 7 115.898499 14.711040 1 117.174515 26.687965 1 119.151230 9.701759 1 120.129593 17.933914 1 121.229019 246.246658 9 122.023071 181.438141 6 122.971512 93.535324 3 123.886902 219.186462 8 125.040680 24.823738 1 125.985229 21.792820 1 127.006470 57.375320 2 127.966705 39.297718 1 129.071487 312.009857 11 129.938171 48.727299 2 130.995148 53.993488 2 131.986618 45.084641 2 133.070267 50.498066 2 134.386331 115.091034 4 135.901657 144.518219 5 136.879654 100.922661 4 137.967087 20.876024 1 139.016296 30.165783 1 139.954025 40.279942 1 140.981628 36.921440 1 143.019470 294.983215 10 144.028824 81.691498 3 145.350769 45.078815 2 147.356491 13.658487 1 149.150467 116.524933 4 150.021957 17.999039 1 150.909088 18.485392 1 152.077789 97.455521 3 153.948715 46.942348 2 154.962173 81.375244 3 156.334854 96.824272 3 157.122177 526.780701 19 158.220871 96.865967 3 158.983017 104.298584 4 160.373795 54.012180 2 161.126480 7.292487 1 162.066452 11.771784 1 163.035675 46.271698 2 164.031830 20.135689 1 165.119873 82.415848 3 166.137482 160.674606 6 167.043106 97.270905 3 167.952469 15.701975 1 168.829163 6.774569 1 170.217331 77.230942 3 171.127121 421.164978 15 172.081680 23.890018 1 173.003342 54.840340 2 174.050247 29.854372 1 175.363846 69.316597 2 177.074875 142.799744 5 178.048126 139.013489 5 178.946060 44.714241 2 180.176651 66.469177 2 181.822995 72.122894 3 182.921951 70.253044 2 184.113098 50.133728 2 185.045456 202.029007 7 186.117645 39.837132 1 186.923203 36.949074 1 188.185104 24.462143 1 189.033768 93.360779 3 190.023056 126.580879 4 190.896469 68.015762 2 191.955688 15.689688 1 192.894272 8.915304 1 194.156799 72.498955 3 195.859726 60.238102 2 197.810064 112.232056 4 199.051514 555.533203 20 201.256470 70.612968 2 203.186203 34.170708 1 204.031311 131.947281 5 205.029709 7.800485 1 206.979919 136.491150 5 208.227829 53.422405 2 209.168686 41.513927 1 210.036026 59.234772 2 211.042740 69.122009 2 212.222214 88.528893 3 213.129547 211.000595 7 213.993668 35.858868 1 215.187973 72.753082 3 216.141281 46.903496 2 216.955368 37.855232 1 218.130981 120.420242 4 219.107834 608.851257 21 220.177994 454.891968 16 221.222244 88.087898 3 222.954025 107.967857 4 223.819717 33.542015 1 225.520035 11.187846 1 227.000778 1594.863525 56 227.929245 136.200790 5 229.181030 60.861168 2 230.172653 12.428678 1 231.073868 30.169611 1 231.886032 223.357239 8 233.098618 94.818787 3 234.619426 62.038475 2 237.012146 144.997498 5 238.223618 69.859657 2 239.176956 146.562653 5 240.103882 89.672104 3 241.225082 346.749603 12 242.210327 184.169098 7 243.050552 22.452251 1 245.169479 108.062859 4 246.063110 158.939484 6 247.117111 221.633148 8 248.032974 329.252472 12 248.808105 20.564028 1 250.180222 369.326599 13 252.449905 8829.550781 312 254.394165 183.328049 6 255.214157 534.816711 19 256.059204 357.269684 13 257.057343 197.126495 7 257.951385 35.412937 1 258.961151 158.857895 6 259.775208 266.554504 9 260.625671 465.118835 16 263.056061 128.371262 5 264.159760 394.601746 14 265.273376 165.014648 6 266.083221 64.109337 2 266.957703 98.033691 3 268.094696 337.665710 12 269.377258 114.766571 4 271.076752 32.189930 1 271.988861 83.602707 3 272.841248 13.576608 1 274.086029 403.780670 14 274.980530 282.054382 10 276.628693 261.135071 9 277.431580 8.396895 1 278.279297 452.189087 16 279.362941 219.028656 8 281.393494 69.726746 2 283.347046 274.968506 10 284.481445 152.060318 5 285.345764 180.200500 6 286.722534 98.171555 3 288.080078 265.350433 9 289.036438 69.915756 2 289.982849 180.823318 6 291.400024 199.716873 7 292.424072 324.710632 11 293.339050 98.805313 3 295.045044 120.758324 4 296.080261 62.096283 2 297.844757 336.936798 12 299.199951 1363.887085 48 300.388062 1025.433228 36 301.668640 641.979126 23 302.533264 124.207321 4 303.453583 39.967155 1 305.177032 73.492599 3 306.076721 319.889618 11 307.636566 96.561935 3 308.527893 77.030472 3 309.557648 92.025955 3 311.127655 89.741966 3 313.048035 31.193274 1 314.514069 68.720497 2 315.347839 67.349846 2 316.365662 219.180725 8 317.352142 43.943779 2 318.873108 44.598648 2 319.894867 77.678467 3 320.894257 56.115822 2 323.855743 36.354336 1 325.666229 84.660690 3 327.090302 87.679367 3 328.025696 95.471054 3 329.347809 150.305435 5 331.333588 157.794464 6 332.093292 68.319031 2 333.244141 76.794319 3 334.888031 125.151199 4 337.212311 54.910709 2 339.000458 84.575729 3 340.302246 14.310800 1 342.120691 55.223240 2 343.914459 96.292053 3 345.013000 64.465530 2 346.128082 139.047699 5 349.670654 293.330597 10 351.409424 58.524422 2 353.377106 43.565952 2 355.149353 123.789322 4 356.057068 61.722694 2 357.691886 114.770523 4 358.878967 107.540939 4 360.356262 60.022522 2 363.248016 44.849823 2 365.249725 214.143127 8 367.086761 19.856922 1 368.315979 65.683395 2 369.363129 126.358650 4 371.267120 54.307983 2 372.922913 36.576519 1 374.025696 138.094513 5 374.862976 26.412418 1 376.396393 122.648117 4 377.608856 15.805473 1 378.981476 30.813482 1 381.985016 6.861848 1 384.115692 93.695328 3 384.910187 9.008506 1 385.849823 19.101362 1 387.138641 117.214729 4 389.088776 57.273994 2 390.083130 199.123047 7 391.264557 57.634933 2 392.090515 6.282308 1 393.153381 6.794180 1 395.044373 10.571688 1 395.903534 27.115383 1 397.178436 6.778556 1 398.854767 73.908150 3 400.396811 67.440720 2 401.806915 12.989963 1 403.480479 52.345917 2 405.004822 10.113336 1 407.211151 6.621383 1 408.197083 167.567551 6 409.063080 42.628914 2 410.126434 75.680580 3 411.703400 137.178833 5 413.358215 67.738739 2 415.098328 77.367538 3 415.948303 34.727730 1 417.037262 96.310364 3 418.211945 63.555824 2 419.152161 22.595692 1 421.764099 62.063560 2 422.976411 112.645401 4 424.685974 28.048225 1 426.118317 3667.187012 129 427.098297 568.338257 20 427.965424 101.184158 4 429.826111 11.833933 1 431.277191 53.042850 2 433.385284 25.036114 1 434.317657 23.458517 1 436.271149 15.743529 1 437.676815 67.663345 2 440.467957 35.602081 1 441.569550 29.862127 1 443.085266 106.168404 4 444.721771 28.937866 1 446.557678 12.405270 1 448.219818 58.339226 2 450.190399 34.470802 1 452.622345 6.774213 1 453.666534 33.862347 1 455.032135 23.669912 1 455.991180 13.539966 1 458.058746 58.840622 2 459.097992 15.117936 1 460.944733 34.815979 1 461.875031 68.381889 2 463.275055 53.521431 2 465.445953 28.535685 1 467.707672 68.007629 2 469.178528 7.927336 1 470.048279 21.937695 1 470.872864 67.878471 2 472.058411 55.485809 2 474.793854 28.674047 1 477.019867 44.034214 2 479.052704 30.851807 1 480.508331 15.599245 1 481.368134 20.131021 1 482.618958 50.061855 2 485.029266 213.727478 8 486.137848 31.452139 1 487.220123 12.329741 1 488.213074 30.603085 1 488.976776 12.334153 1 490.392883 25.016012 1 491.867615 17.879177 1 493.111267 15.768237 1 494.049011 9.385758 1 494.889008 10.711191 1 495.937317 20.082901 1 497.036713 197.897141 7 498.074524 106.189896 4 499.383087 12.320215 1 502.197784 44.737236 2 503.959930 16.767324 1 505.936584 28297.052734 999 507.034698 3882.567383 137 508.111298 1093.633423 39 508.978485 49.396290 2 509.897675 92.344574 3 511.121735 11.080023 1 512.089722 6.272872 1 513.102234 135.743042 5 514.166199 25.024609 1 515.244690 132.297791 5 517.019470 560.042725 20 518.125000 1776.917236 63 519.390991 282.713043 10 520.172302 99.612579 4 521.958191 528.236938 19 522.995239 52.724693 2 523.932068 114.747078 4 525.077332 5613.006836 198 526.076355 791.284241 28 527.025208 482.431763 17 528.033630 1107.104370 39 529.101257 202.820923 7 529.914124 63.795315 2 531.272583 87.039032 3 532.414307 410.859375 15 533.227112 344.180054 12 534.234436 278.701813 10 535.253296 98.153427 3 536.199951 550.245911 19 537.006531 1136.142700 40 538.054016 1247.314941 44 539.112915 869.185791 31 540.145386 253.004166 9 541.178040 374.306763 13 542.038269 219.546783 8 542.932495 46.793064 2 543.987854 386.667786 14 544.824280 56.963974 2 545.855530 131.304779 5 546.799561 72.069008 3 547.756714 287.528473 10 548.654114 95.008018 3 549.862610 649.528076 23 550.784119 214.915573 8 552.129456 202.694794 7 553.852417 227.556808 8 555.104614 167.461700 6 555.980347 243.744049 9 557.002258 310.157928 11 557.759583 440.313324 16 558.653381 175.160553 6 559.784668 188.306870 7 560.671265 58.493771 2 561.619934 165.703918 6 563.877075 333.816040 12 564.903748 241.542160 9 565.815063 338.507141 12 567.057129 290.789368 10 567.995117 719.637939 25 568.872864 125.085091 4 570.008728 199.998413 7 571.047546 94.798454 3 571.989014 160.771439 6 572.748779 87.313004 3 573.806335 346.647186 12 575.150696 120.790016 4 576.791199 197.493500 7 578.044006 72.984818 3 579.982056 161.218903 6 580.826660 29.748295 1 582.305359 144.882355 5 583.790466 196.192383 7 585.001831 89.263390 3 586.025452 147.123764 5 586.964417 209.948242 7 587.885559 509.372375 18 588.927490 281.606262 10 589.911743 88.850296 3 591.079895 86.010254 3 592.502502 201.195313 7 593.518127 89.424637 3 594.701416 223.307251 8 596.124084 146.089783 5 597.507263 223.368347 8 598.523071 22.586912 1 599.290955 115.523232 4 600.939514 100.684792 4 601.705200 75.087540 3 603.942749 495.940674 18 605.568176 205.959625 7 607.448364 48.627731 2 608.890076 189.862885 7 609.984680 227.227112 8 611.307068 24.930088 1 612.686462 34.344589 1 615.606140 191.625122 7 616.395325 61.571365 2 617.515686 120.724457 4 618.309021 105.419083 4 619.221619 25.465431 1 620.064026 45.142262 2 621.504395 15.174334 1 623.894592 307.706085 11 624.770813 18.932781 1 625.697815 148.668732 5 626.598816 52.897507 2 628.184753 155.903351 6 629.800293 91.841141 3 631.607971 146.673431 5 634.015503 106.487267 4 634.854797 44.239990 2 636.042603 13.972143 1 637.990540 84.012131 3 639.545471 63.383396 2 640.908386 22.041605 1 641.916199 92.831146 3 642.911926 71.559135 3 644.452629 123.114761 4 646.515198 143.672546 5 647.579787 84.782166 3 649.551941 10.491076 1 650.785278 16.208046 1 653.749878 78.126068 3 655.055847 5.052033 1 656.210876 157.625015 6 658.051208 380.555969 13 659.017761 53.227188 2 660.395569 44.843376 2 661.821106 24.619720 1 662.591370 117.872879 4 666.223083 66.309059 2 669.047180 52.382641 2 669.849182 66.730789 2 672.443817 99.328751 4 673.657771 117.269989 4 675.726135 212.054840 7 679.809143 94.925652 3 681.452209 56.926994 2 682.957825 31.445744 1 684.530640 97.826569 3 685.995483 137.882263 5 687.719421 80.000504 3 688.603333 46.754353 2 690.011536 165.103180 6 693.045349 26.635883 1 693.880188 46.408127 2 694.919861 58.844700 2 696.816223 100.486931 4 697.695129 59.678459 2 698.612732 48.637337 2 699.705261 63.616821 2 701.494812 36.144417 1 702.841614 88.632278 3 703.677307 32.519684 1 704.896912 54.202789 2 706.529968 131.013916 5 707.608093 5.718626 1 709.482605 116.615906 4 710.276428 27.012062 1 711.063354 10.737336 1 712.453125 107.890305 4 715.139221 56.719166 2 716.124451 10.717923 1 718.883118 126.102448 4 721.795288 146.400146 5 723.640198 41.445309 1 725.183655 36.826687 1 727.181580 7.401855 1 728.894531 44.289345 2 729.960388 22.710964 1 731.031921 20.746693 1 733.565491 132.407623 5 734.846375 75.493256 3 737.065247 14.507621 1 738.133789 98.520767 3 739.715332 21.819433 1 741.258850 37.777817 1 742.223359 55.715763 2 744.010803 15.709701 1 744.856140 69.198219 2 745.919434 13.573011 1 747.450684 31.509768 1 749.440735 32.076839 1 751.247375 61.288715 2 752.363953 63.718971 2 753.268066 47.346153 2 754.098389 67.157013 2 756.937561 28.361895 1 760.052246 61.313980 2 761.320313 5.650959 1 763.834045 29.256750 1 766.072083 82.394180 3 766.890320 65.490463 2 768.465027 63.019543 2 769.952576 57.025066 2 770.882507 67.263435 2 772.771179 130.904495 5 774.400574 33.079514 1 776.095154 32.591282 1 778.081238 260.110413 9 779.040955 130.257141 5 780.131653 208.328613 7 781.908020 139.297485 5 782.793029 80.872002 3 785.885437 180.935455 6 788.630859 81.409058 3 789.650818 254.559982 9 790.694275 296.593201 10 791.561096 144.222336 5 792.367859 11.023172 1 793.152161 36.633102 1 794.343689 51.740524 2 795.188660 26.848244 1 797.363586 575.232422 20 798.798401 138.028595 5 799.914734 121.622391 4 800.967041 110.380180 4 801.988220 129.239227 5 803.481873 106.710297 4 804.364685 125.064476 4 806.862793 11.302130 1 809.394104 152.220108 5 810.203918 101.899010 4 811.084229 83.721130 3 811.912781 102.357071 4 812.749329 57.106842 2 814.605225 148.233704 5 816.303040 61.430588 2 817.494283 186.796906 7 818.667419 13.678171 1 820.574768 153.934937 5 821.799622 32.335308 1 822.714539 15.650181 1 823.783630 144.768066 5 825.641357 31.309788 1 827.381287 86.494476 3 828.607483 48.804443 2 830.079834 80.065605 3 832.594421 172.189926 6 834.092957 155.721252 5 834.861755 8.255824 1 836.366516 64.754089 2 837.291199 64.681976 2 838.188965 68.943771 2 840.109558 44.594017 2 841.403748 21.117624 1 842.309631 48.616543 2 843.559875 15.961049 1 844.673279 140.453537 5 845.821838 40.245735 1 847.002686 20.194563 1 848.998840 70.358620 2 849.758240 54.571659 2 851.671570 73.274841 3 853.606140 29.797884 1 854.633972 119.546204 4 855.993591 35.820332 1 857.062256 44.081184 2 858.066406 22.186321 1 858.839539 39.996616 1 859.659851 149.086548 5 862.471680 123.074875 4 864.072205 204.508453 7 865.893066 17.574705 1 867.563171 92.685684 3 869.450928 72.088455 3 872.597656 111.050980 4 873.536926 105.084923 4 874.440613 13.562362 1 876.095642 17.413500 1 877.380310 47.749825 2 878.505615 20.785307 1 879.364258 22.743111 1 881.792786 97.222519 3 883.297546 62.830502 2 884.418945 41.611397 1 885.374084 63.809052 2 887.333496 16.947481 1 888.253713 90.153122 3 890.849304 13.000485 1 892.677734 28.884907 1 894.867615 28.178555 1 898.519592 45.026962 2 900.612305 175.447617 6 902.309021 121.294434 4 904.820099 46.304295 2 907.469421 14.569089 1 909.722229 119.096992 4 913.692322 110.871216 4 914.512024 24.308678 1 915.438660 27.464260 1 917.017090 26.587479 1 919.352295 74.323715 3 921.267822 8.341739 1 922.097473 141.368164 5 925.148193 79.228928 3 925.919250 30.347391 1 927.131287 31.523668 1 931.624695 161.808548 6 934.375061 58.057304 2 936.326721 131.992584 5 937.241882 35.039757 1 939.758545 27.132149 1 941.146729 13.915623 1 943.131165 68.907349 2 944.926514 12.447462 1 945.984375 78.132683 3 948.021729 37.236755 1 950.113708 77.050865 3 951.326172 40.601128 1 953.017639 35.522774 1 954.448730 19.092152 1 956.089905 46.742889 2 958.638367 36.047112 1 960.272278 37.691139 1 961.828064 55.622074 2 962.945801 7.907299 1 964.293640 80.306877 3 965.646790 21.942860 1 967.040771 40.444626 1 968.100769 85.278694 3 969.680481 67.388924 2 970.839294 22.439093 1 972.452087 104.150726 4 973.552490 79.975349 3 974.875916 12.423242 1 975.710510 50.640873 2 977.888977 144.696594 5 978.771179 40.423790 1 980.087463 43.038940 2 984.377747 14.673900 1 988.722900 152.623413 5 990.856628 50.146011 2 993.149719 71.470177 3 994.332031 52.306580 2 996.305481 8.675704 1 997.985168 11.295170 1 999.772888 46.260887 2 //

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