MassBank Record: MSBNK-Osaka_MCHRI-MCH00018
ACCESSION: MSBNK-Osaka_MCHRI-MCH00018
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS; Neg
DATE: 2016.01.19 (Created 2011.01.06, modified 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
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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
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337.212311 54.910709 2
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340.302246 14.310800 1
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345.013000 64.465530 2
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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
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400.396811 67.440720 2
401.806915 12.989963 1
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407.211151 6.621383 1
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413.358215 67.738739 2
415.098328 77.367538 3
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419.152161 22.595692 1
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426.118317 3667.187012 129
427.098297 568.338257 20
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505.936584 28297.052734 999
507.034698 3882.567383 137
508.111298 1093.633423 39
508.978485 49.396290 2
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519.390991 282.713043 10
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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
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534.234436 278.701813 10
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537.006531 1136.142700 40
538.054016 1247.314941 44
539.112915 869.185791 31
540.145386 253.004166 9
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542.038269 219.546783 8
542.932495 46.793064 2
543.987854 386.667786 14
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548.654114 95.008018 3
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558.653381 175.160553 6
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612.686462 34.344589 1
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618.309021 105.419083 4
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768.465027 63.019543 2
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774.400574 33.079514 1
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781.908020 139.297485 5
782.793029 80.872002 3
785.885437 180.935455 6
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793.152161 36.633102 1
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797.363586 575.232422 20
798.798401 138.028595 5
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803.481873 106.710297 4
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806.862793 11.302130 1
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810.203918 101.899010 4
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812.749329 57.106842 2
814.605225 148.233704 5
816.303040 61.430588 2
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818.667419 13.678171 1
820.574768 153.934937 5
821.799622 32.335308 1
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825.641357 31.309788 1
827.381287 86.494476 3
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830.079834 80.065605 3
832.594421 172.189926 6
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834.861755 8.255824 1
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838.188965 68.943771 2
840.109558 44.594017 2
841.403748 21.117624 1
842.309631 48.616543 2
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847.002686 20.194563 1
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851.671570 73.274841 3
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857.062256 44.081184 2
858.066406 22.186321 1
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874.440613 13.562362 1
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//
system version 2.2.6-SNAPSHOT
