MassBank Record: MCH00018

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Adenosine 5'-triphosphate; LC-ESI-ITFT; MS; Neg
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: MCH00018
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS; Neg
DATE: 2016.01.19 (2011.01.06, 2011.08.03)
AUTHORS: Yoshikuni K, Tajiri M, Wada Y, 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 //