ACCESSION: MSBNK-BAFG-CSL2311108463
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 27653-69-6
CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.021 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0fut-4900000000-3f03bbfca348d858e49f
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  41.0363 1.4 48
  43.0429 3.7 127
  52.0278 2.2 75
  53.0179 1.3 44
  54.0433 8.6 296
  55.0274 0.6 20
  55.0506 0.9 31
  65.0453 5 172
  66.0434 0.7 24
  67.0329 0.5 17
  67.0489 0.8 27
  67.0613 1.3 44
  68.043 4.1 141
  69.0023 0.8 27
  69.0512 0.9 31
  74.0197 0.6 20
  75.0282 2.6 89
  76.0262 0.5 17
  76.0348 0.5 17
  77.0437 16.8 578
  78.0384 5 172
  79.0332 6.4 220
  79.0586 1.4 48
  80.0534 3.1 106
  81.0494 29 999
  82.0441 0.5 17
  82.0567 1 34
  83.0511 3.2 110
  87.0294 0.6 20
  89.0421 5.8 199
  90.0365 1.6 55
  90.0482 0.8 27
  91.0572 5.1 175
  92.0526 4.3 148
  93.0459 1.9 65
  93.062 0.8 27
  94.0564 3.8 130
  94.0668 4.4 151
  95.0544 0.8 27
  96.0589 2.3 79
  97.0666 0.7 24
  100.0275 0.6 20
  101.0396 4.5 155
  102.0346 6.5 223
  103.0449 2.6 89
  103.0561 1.8 62
  104.0495 12.9 444
  105.0449 7.4 254
  106.0438 7 241
  107.0562 3.4 117
  108.0571 0.9 31
  109.0513 3.3 113
  110.0603 3.2 110
  111.0673 0.6 20
  114.0347 2.8 96
  115.0421 1.1 37
  116.0506 8.9 306
  117.0525 6.4 220
  118.0527 4.1 141
  118.0655 2.1 72
  119.0614 7.8 268
  120.0557 6.1 210
  121.0296 1.7 58
  121.0769 2.8 96
  122.0623 1.2 41
  123.0459 2 68
  123.0661 10.1 347
  124.0761 2.3 79
  126.0353 1.4 48
  127.0442 1 34
  128.0501 7.8 268
  129.0458 6.9 237
  130.039 2.9 99
  130.0633 1 34
  131.0604 7.2 248
  132.0476 4.8 165
  132.0709 0.7 24
  133.0593 1.6 55
  133.0738 1.2 41
  134.0604 2 68
  135.0643 1.8 62
  141.0451 1.5 51
  142.0308 0.4 13
  142.0517 1.8 62
  143.0383 0.4 13
  143.0607 4 137
  144.0548 4.7 161
  145.0545 0.9 31
  145.074 3 103
  146.0704 5.1 175
  147.0665 18.2 626
  148.0425 0.6 20
  148.0738 10.8 372
  149.0238 2.5 86
  149.0815 2.7 93
  151.0399 1.3 44
  153.0444 3.1 106
  154.0443 0.8 27
  155.0514 0.6 20
  155.0624 0.7 24
  156.0531 3.2 110
  157.044 0.9 31
  157.064 0.5 17
  158.0428 0.7 24
  158.0686 1 34
  159.0647 2.3 79
  160.0479 1.3 44
  160.0767 2.4 82
  161.0818 4.3 148
  162.0562 0.5 17
  162.0905 0.8 27
  168.0566 1.1 37
  169.0359 0.5 17
  170.0473 0.5 17
  170.0698 4.5 155
  171.0624 1.9 65
  172.0429 1.5 51
  172.0753 1.8 62
  173.063 0.5 17
  173.0848 2 68
  174.0647 1.3 44
  175.063 0.9 31
  175.0955 0.6 20
  176.0719 0.4 13
  183.0652 0.5 17
  184.0699 0.8 27
  185.0807 1.9 65
  186.0607 0.8 27
  187.0508 1 34
  187.0973 3.2 110
  189.072 0.8 27
  197.086 0.4 13
  198.0614 0.5 17
  199.0667 0.6 20
  201.0781 0.8 27
  213.0632 0.6 20
  213.0813 0.7 24
  229.0725 1.1 37
  245.0695 0.4 13
//
